ID: ALA2228238

Max Phase: Preclinical

Molecular Formula: C19H13F9N2O2

Molecular Weight: 472.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)NC(=O)c1c(F)cccc1F

Standard 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)

Standard InChI Key:  HGZOXMSDPBOJDM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 472.31

Molecular Weight (Monoisotopic): 472.0833

AlogP: 5.83

#Rotatable Bonds: 3

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.05

CX Basic pKa:

CX LogP: 6.05

CX LogD: 6.04

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -1.22

References

1. Zhang J, Tang X, Ishaaya I, Cao S, Wu J, Yu J, Li H, Qian X..  (2010)  Synthesis and insecticidal activity of heptafluoroisopropyl-containing benzoylphenylurea structures.,  58  (5): [PMID:20014763] [10.1021/jf9025508]

Source

Source(1):

• Scientific Literature