N-(2,6-DIFLUOROBENZOYL)-N'-(2,6-DIMETHYL-4-HEPTAFLUOROISOPROPYLPHENYL)-UREA


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	HGZOXMSDPBOJDM-UHFFFAOYSA-N
Smiles	Cc1cc(cc(C)c1NC(=O)NC(=O)c2c(F)cccc2F)C(F)(C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C19H13F9N2O2/c1-8-6-10(17(22,18(23,24)25)19(26,27)28)7-9(2)14(8)29-16(32)30-15(31)13-11(20)4-3-5-12(13)21/h3-7H,1-2H3,(H2,29,30,31,32)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H13F9N2O2
Molecular Weight	472.3
AlogP	6.01
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	58.2
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	32.0

Assay Description	Organism	Bioactivity
Insecticidal activity against imported cabbage worm measured 7 days after application of compound at 2000 diluent 5% EC	Pieris rapae	None
Insecticidal activity against rice leaf roller third-instar larvae using 5% compound EC formulation at 25 g of ai/ha measured after 10 days field plot trial	Cnaphalocrocis medinalis	None
Insecticidal activity against Plutella xylostella (diamondback moth) third-instar larvae using 5% compound EC formulation at 37.5 g of ai/ha measured after 7 days field trial	Plutella xylostella	92.0 %
Insecticidal activity against Bemisia tabaci (sweet potato whitefly) nymphs assessed as effect on larval pupation	Bemisia tabaci	None
Insecticidal activity against Spodoptera littoralis worm third-instar larvae grown on compound pre-treated caster bean leaves assessed as larval weight gain at 0.5 mg of ai/L measured 8 days post compound treatment relative to untreated control	Spodoptera littoralis	31.0 %
Insecticidal activity against Spodoptera littoralis worm third-instar larvae grown on compound pre-treated caster bean leaves assessed as larval weight gain at 0.25 mg of ai/L measured 8 days post compound treatment relative to untreated control	Spodoptera littoralis	45.0 %
Insecticidal activity against Spodoptera littoralis worm third-instar larvae grown on compound pre-treated caster bean leaves assessed as larval mortality at 0.5 mg of ai/L measured 8 days post compound treatment	Spodoptera littoralis	78.0 %
Insecticidal activity against Spodoptera littoralis worm third-instar larvae grown on compound pre-treated caster bean leaves assessed as larval mortality at 0.25 mg of ai/L measured 8 days post compound treatment	Spodoptera littoralis	36.0 %
Insecticidal activity against Spodoptera littoralis worm third-instar larvae grown on compound pre-treated caster bean leaves assessed as larval mortality at 0.5 mg of ai/L measured 4 days post compound treatment	Spodoptera littoralis	18.0 %
Insecticidal activity against Spodoptera littoralis worm third-instar larvae grown on compound pre-treated caster bean leaves assessed as larval mortality at 0.25 mg of ai/L measured 4 days post compound treatment	Spodoptera littoralis	8.0 %
Insecticidal activity against Mythimna separata (Oriental armyworm) second-instar larvae reared on compound pre-treated corn disks assessed as larval mortality at 0.125 mg/L measured 7 days post compound treatment by leaf-dip method	Mythimna separata	50.0 %
Insecticidal activity against Mythimna separata (Oriental armyworm) second-instar larvae reared on compound pre-treated corn disks assessed as larval mortality at 0.25 mg/L measured 7 days post compound treatment by leaf-dip method	Mythimna separata	80.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2228238
PubChem	45277961

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).