N-BENZYL-N-(4-METHYL-6-(TRIFLUOROMETHYL)-1,3,5-TRIAZIN-2-YL)PIVALAMIDE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	JNEDLSODIIFRHX-UHFFFAOYSA-N
Smiles	Cc1nc(nc(n1)C(F)(F)F)N(Cc2ccccc2)C(=O)C(C)(C)C
InChI	InChI=1S/C17H19F3N4O/c1-11-21-13(17(18,19)20)23-15(22-11)24(14(25)16(2,3)4)10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H19F3N4O
Molecular Weight	352.35
AlogP	3.92
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	58.98
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Amaranthus blitum subsp. Oleraceus at 4 kg/ha treated as soil application at pre-emergence after 3 weeks	Amaranthus blitum subsp. oleraceus	None
Herbicidal activity against Chenopodium album at 4 kg/ha treated as soil application at pre-emergence after 3 weeks	Chenopodium album	None
Herbicidal activity against Echinochloa crus-galli var. crus-galli at 4 kg/ha treated as soil application at pre-emergence after 3 weeks	Echinochloa crus-galli var. crus-galli	26.0 %
Herbicidal activity against Digitaria ciliaris at 4 kg/ha treated as soil application at pre-emergence after 3 weeks	Digitaria ciliaris	51.0 %
Inhibition of photosynthetic electron transport in Spinacia oleracea leaf thylakoids assessed as oxygen formation	Spinacia oleracea	100000.0 nM
Herbicidal activity against Persicaria longiseta at 4 kg/ha treated as paddy application at pre-emergence after 3 weeks	Persicaria longiseta	None
Herbicidal activity against Chenopodium album at 4 kg/ha treated as paddy application at pre-emergence after 3 weeks	Chenopodium album	None
Herbicidal activity against Digitaria ciliaris at 4 kg/ha treated as paddy application at pre-emergence after 3 weeks	Digitaria ciliaris	None
Herbicidal activity against Echinochloa crus-galli var. crus-galli at 4 kg/ha treated as paddy application at pre-emergence after 3 weeks	Echinochloa crus-galli var. crus-galli	None
Herbicidal activity against Monochoria vaginalis at 4 kg/ha treated as foliar application at post-emergence after 3 weeks	Monochoria vaginalis	None
Herbicidal activity against Rotala indica at 4 kg/ha treated as foliar application at post-emergence after 3 weeks	Rotala indica	None
Herbicidal activity against Schoenoplectiella juncoides var. Hotarui Ohwi at 4 kg/ha treated as foliar application at post-emergence after 3 weeks	Schoenoplectiella juncoides	None
Herbicidal activity against Echinochloa oryzicola at 4 kg/ha treated as foliar application at post-emergence after 3 weeks	Echinochloa oryzicola	None
Herbicidal activity against Persicaria longiseta at 4 kg/ha treated as soil application at pre-emergence after 3 weeks	Persicaria longiseta	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2271290
PubChem	76326927

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).