N-BENZOYL-N'-(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	OIJWUPDIPVAARH-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(c1ccc(NC(=O)NC(=O)c2ccccc2)cc1)C(F)(F)F
InChI	InChI=1S/C17H11F7N2O2/c18-15(16(19,20)21,17(22,23)24)11-6-8-12(9-7-11)25-14(28)26-13(27)10-4-2-1-3-5-10/h1-9H,(H2,25,26,27,28)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H11F7N2O2
Molecular Weight	408.27
AlogP	4.63
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	28.0

Assay Description	Organism	Bioactivity
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	94.0 %
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	69.0 %
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	22.0 %
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	14.0 %
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 10 mg/L measured 7 days post compound treatment by leaf-dip method	Mythimna separata	68.1 %
Insecticidal activity against Mythimna separata (Oriental armyworm) second-instar larvae reared on compound pre-treated corn disks assessed as larval mortality at 12.5 mg/L measured 7 days post compound treatment by leaf-dip method	Mythimna separata	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2228084
PubChem	45277964

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).