UNII 79ID05OQ82
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ACMXQHFNODYQAT-UHFFFAOYSA-N
Smiles Fc1ccc(c(\C(=N\OCC2CC2)\NC(=O)Cc3ccccc3)c1F)C(F)(F)F
InChI
InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17F5N2O2
Molecular Weight 412.35
AlogP 4.8
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 50.69
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Macrophomina phaseolina in non-grafted Melon plants cv. 6405 plots assessed as disease incidence exposed to compound at 100 ml/1000 m2 of commercial product applied as soil drench three times during growing season (Rvb = 65%) Macrophomina phaseolina 60.0 %
Fungicidal activity against Macrophomina phaseolina assessed as mycelial growth inhibition incubated at 27 degC for 5 days Macrophomina phaseolina 0.01 mg.kg-1
Antifungal activity against Blumeria graminis f. sp. tritici after 6.25 g/ha 6 applications of compound in pot by selection pressure test (Control = 0.097 ppm) Blumeria graminis f. sp. tritici 0.007 ppm
Antifungal activity against Blumeria graminis f. sp. tritici after 6.25 g/ha 16 applications of compound by selection pressure test Blumeria graminis f. sp. tritici 0.0008 ppm
Antifungal activity against Blumeria graminis f. sp. tritici strains by leaf segment floating assay Blumeria graminis f. sp. tritici 0.0011 ppm
Antifungal activity against Sphaerotheca cucurbitae in compound treated cucumber leaves at 20 degC measured after 5 days by leaf disk assay Sphaerotheca cucurbitae 0.001 ppm Antifungal activity against Sphaerotheca cucurbitae in compound treated cucumber leaves at 20 degC measured after 5 days by leaf disk assay Sphaerotheca cucurbitae 0.0019 ppm
Antifungal activity against Blumeria graminis f. sp. tritici strains in compound treated wheat seedlings measured after 7 days by pot assay Blumeria graminis f. sp. tritici 0.2 ppm Antifungal activity against Blumeria graminis f. sp. tritici strains in compound treated wheat seedlings measured after 7 days by pot assay Blumeria graminis f. sp. tritici 0.029 ppm
Antifungal activity against wild type Sphaerotheca cucurbitae SFS-1 Sphaerotheca cucurbitae 0.8 ppm
Antifungal activity against kresoxim-methyl-resistant Sphaerotheca cucurbitae SFKMR-1 Sphaerotheca cucurbitae 0.8 ppm
Antifungal activity against thiophanate-methyl-resistant Sphaerotheca cucurbitae SFTMR-1 Sphaerotheca cucurbitae 0.8 ppm
Antifungal activity against triflumizole-resistant Sphaerotheca cucurbitae SFTFR-1 Sphaerotheca cucurbitae 0.8 ppm
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as spore formation measured at 12.5 ppm Blumeria graminis f. sp. tritici 100.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as colony formation measured at 0.2 ppm Blumeria graminis f. sp. tritici 81.2 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as colony formation measured at 0.8 ppm Blumeria graminis f. sp. tritici 96.9 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as colony formation measured at 3.1 ppm Blumeria graminis f. sp. tritici 100.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as colony formation measured at 12.5 ppm Blumeria graminis f. sp. tritici 100.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as rate of appressorium formation measured at 0.2 ppm after 168 hr Blumeria graminis f. sp. tritici 80.1 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as rate of appressorium formation measured at 0.8 ppm after 168 hr Blumeria graminis f. sp. tritici 99.4 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as rate of appressorium formation measured at 3.1 ppm after 168 hr Blumeria graminis f. sp. tritici 99.9 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as rate of appressorium formation measured at 12.5 ppm after 168 hr Blumeria graminis f. sp. tritici 100.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as rate of appressorium formation measured at 0.2 ppm after 76 hr Blumeria graminis f. sp. tritici 77.6 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as rate of appressorium formation measured at 0.8 ppm after 76 hr Blumeria graminis f. sp. tritici 96.4 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as rate of appressorium formation measured at 3.1 ppm after 76 hr Blumeria graminis f. sp. tritici 99.4 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as rate of appressorium formation measured at 12.5 ppm after 76 hr Blumeria graminis f. sp. tritici 100.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as rate of appressorium formation measured at 12.5 ppm after 24 hr (Rvb = 89.7 +/- 4%) Blumeria graminis f. sp. tritici 87.9 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as rate of appressorium formation measured at 12.5 ppm after 12 hr (Rvb = 22.3 +/- 10.2%) Blumeria graminis f. sp. tritici 28.1 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as rate of appressorium formation measured at 12.5 ppm after 6 hr (Rvb = 3.5 +/- 2.5%) Blumeria graminis f. sp. tritici 0.4 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as rate of appressorium formation measured at 12.5 ppm after 3 hr (Rvb = 1.7 +/- 1.4%) Blumeria graminis f. sp. tritici 0.3 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as rate of spore germination measured at 12.5 ppm after 24 hr (Rvb = 72.2 +/- 4.2%) Blumeria graminis f. sp. tritici 61.5 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as rate of spore germination measured at 12.5 ppm after 12 hr (Rvb = 67.4 +/- 8.6%) Blumeria graminis f. sp. tritici 60.7 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as rate of spore germination measured at 12.5 ppm after 6 hr (Rvb = 49.8 +/- 17.3%) Blumeria graminis f. sp. tritici 47.6 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as rate of spore germination measured at 12.5 ppm after 3 hr (Rvb = 22.5 +/- 7.6%) Blumeria graminis f. sp. tritici 19.8 %
Fungicidal activity against Verticillium dahliae assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Verticillium dahliae 100.0 ppm
Fungicidal activity against Venturia inaequalis assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Venturia inaequalis 100.0 ppm
Fungicidal activity against Valsa ceratosperma assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Valsa ceratosperma 8.0 ppm
Fungicidal activity against Hypocrea rufa assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Hypocrea rufa 100.0 ppm
Fungicidal activity against Phaeosphaeria nodorum assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Phaeosphaeria nodorum 100.0 ppm
Fungicidal activity against Taphrina deformans assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Taphrina deformans 3.0 ppm
Fungicidal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Sclerotinia sclerotiorum 1.0 ppm
Fungicidal activity against Rosellinia necatrix assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Rosellinia necatrix 0.7 ppm
Fungicidal activity against Rhizoctonia solani assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Rhizoctonia solani 100.0 ppm
Fungicidal activity against Pythium aphanidermatum assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Pythium aphanidermatum 100.0 ppm
Fungicidal activity against Magnaporthe oryzae assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Magnaporthe oryzae 3.0 ppm
Fungicidal activity against Oculimacula yallundae assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Oculimacula yallundae 100.0 ppm
Fungicidal activity against Phytophthora infestans assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Phytophthora infestans 100.0 ppm
Fungicidal activity against Phomopsis sp. assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Phomopsis 100.0 ppm
Fungicidal activity against Pestalotia longiseta assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Pestalotia 100.0 ppm
Fungicidal activity against Penicillium italicum assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Penicillium italicum 7.0 ppm
Fungicidal activity against Monilinia fructicola assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Monilinia fructicola 0.01 ppm
Fungicidal activity against Helicobasidium mompa assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Helicobasidium mompa 100.0 ppm
Fungicidal activity against Glomerella cingulata assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Glomerella cingulata 100.0 ppm
Fungicidal activity against Fusarium graminearum assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Fusarium graminearum 100.0 ppm
Fungicidal activity against Fusarium graminearum assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Fusarium graminearum 100.0 ppm
Fungicidal activity against Fusarium oxysporum assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Fusarium oxysporum 100.0 ppm
Fungicidal activity against Microdochium nivale assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Microdochium nivale 0.3 ppm
Fungicidal activity against Fulvia fulva assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Passalora fulva 100.0 ppm
Fungicidal activity against Elsinoe ampelina assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Elsinoe ampelina 5.0 ppm
Fungicidal activity against Diaporthe citri assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Diaporthe citri 6.0 ppm
Fungicidal activity against Discula theae-sinensis assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Discula theae-sinensis 100.0 ppm
Fungicidal activity against Colletotrichum lagenaria assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Colletotrichum lagenaria 100.0 ppm
Fungicidal activity against Bipolaris oryzae assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Bipolaris oryzae 100.0 ppm
Fungicidal activity against Cercospora theae assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Cercospora 100.0 ppm
Fungicidal activity against Cladosporium cucumerinum assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Cladosporium cucumerinum 100.0 ppm
Fungicidal activity against Cercospora kikuchii assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Cercospora kikuchii 1.0 ppm
Fungicidal activity against Cercospora beticola assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Cercospora beticola 0.3 ppm
Fungicidal activity against Botryotinia squamosa assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Botryotinia squamosa 100.0 ppm
Fungicidal activity against Botryosphaeria sp. assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Botryosphaeria 0.07 ppm
Fungicidal activity against Botryotinia fuckeliana assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Botryotinia fuckeliana 100.0 ppm
Fungicidal activity against Alternaria alternata apple pathotype assessed as inhibition of mycelial growth measured after 3 to 20 days by agar dilution method Alternaria alternata 100.0 ppm
Fungicidal activity against Podosphaera pannosa in rose assessed as powdery mildew disease control measured after 7 to 10 days by pot test Podosphaera pannosa 1.6 ppm
Fungicidal activity against Podosphaera leucotricha in apple assessed as powdery mildew disease control measured after 7 to 10 days by pot test Podosphaera leucotricha 1.6 ppm
Fungicidal activity against Erysiphe necator in grape assessed as powdery mildew disease control measured after 7 to 10 days by pot test Erysiphe necator 1.6 ppm
Fungicidal activity against Blumeria graminis f. sp. tritici in wheat assessed as powdery mildew disease control measured after 7 to 10 days by pot test Blumeria graminis f. sp. tritici 0.8 ppm
Fungicidal activity against Podosphaera aphanis var. aphanis in strawberry assessed as powdery mildew disease control measured after 7 to 10 days by pot test Podosphaera aphanis var. aphanis 0.8 ppm
Fungicidal activity against Leveillula taurica in sweet pepper assessed as powdery mildew disease control measured after 7 to 10 days by pot test Leveillula taurica 0.8 ppm
Fungicidal activity against Sphaerotheca cucurbitae in cucumber assessed as powdery mildew disease control measured after 7 to 10 days by pot test Sphaerotheca cucurbitae 0.8 ppm
Fungicidal activity against Venturia inaequalis on apple (Malus pumila var. domestica, cv. Rall's Janett) assessed as scab control at 200 ppm measured after 5 to 10 days Venturia inaequalis 0.0 %
Fungicidal activity against Plasmopara viticola on grape (Vitis vinifera, cv.Kousyu) assessed as downy mildew disease control at 200 ppm measured after 5 to 10 days Plasmopara viticola 0.0 %
Fungicidal activity against Phytophthora infestans on tomato (Lycopersicon esculentum, cv. Regina) assessed as late blight disease control at 200 ppm measured after 5 to 10 days Phytophthora infestans 0.0 %
Fungicidal activity against Botryotinia fuckeliana on kidney bean (Phaseolus vulgaris, cv. Nagauzura) assessed as grey mold disease control at 200 ppm measured after 5 to 10 days Botryotinia fuckeliana 0.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat (Triticum aestivum, cv. Chihoku) assessed as powdery mildew disease control at 0.01 ppm measured after 5 to 10 days Blumeria graminis f. sp. tritici 6.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat (Triticum aestivum, cv. Chihoku) assessed as powdery mildew disease control at 0.05 ppm measured after 5 to 10 days Blumeria graminis f. sp. tritici 30.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat (Triticum aestivum, cv. Chihoku) assessed as powdery mildew disease control at 0.2 ppm measured after 5 to 10 days Blumeria graminis f. sp. tritici 66.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat (Triticum aestivum, cv. Chihoku) assessed as powdery mildew disease control at 0.8 ppm measured after 5 to 10 days Blumeria graminis f. sp. tritici 100.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat (Triticum aestivum, cv. Chihoku) assessed as powdery mildew disease control at 3.1 ppm measured after 5 to 10 days Blumeria graminis f. sp. tritici 100.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat (Triticum aestivum, cv. Chihoku) assessed as powdery mildew disease control at 12.5 ppm measured after 5 to 10 days Blumeria graminis f. sp. tritici 100.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat (Triticum aestivum, cv. Chihoku) assessed as powdery mildew disease control at 200 ppm measured after 5 to 10 days Blumeria graminis f. sp. tritici 100.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat (Triticum aestivum, cv. Chihoku) assessed as powdery mildew disease control at 50 ppm measured after 5 to 10 days Blumeria graminis f. sp. tritici 100.0 %
Fungicidal activity against Monilinia fructicola assessed as vacuolated hyphae measured by Transmission electron microscopy Monilinia fructicola None
Fungicidal activity against Monilinia fructicola assessed as rounded hyphae and various size vessicles measured by Transmission electron microscopy Monilinia fructicola None
Fungicidal activity against Monilinia fructicola assessed as large septa measured by Transmission electron microscopy Monilinia fructicola None
Fungicidal activity against Monilinia fructicola assessed as number and shape of mitochondria measured by Transmission electron microscopy relative to untreated control Monilinia fructicola None
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as spore formation measured at 0.2 ppm Blumeria graminis f. sp. tritici 97.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as spore formation measured at 0.8 ppm Blumeria graminis f. sp. tritici 100.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici on wheat leaves assessed as spore formation measured at 3.1 ppm Blumeria graminis f. sp. tritici 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2251733
FDA SRS 79ID05OQ82
PubChem 9844539
SureChEMBL SCHEMBL21751
ZINC ZINC33988475