ID: ALA2105498

Max Phase: Unknown

Molecular Formula: C23H19ClF3NO3

Molecular Weight: 449.86

Molecule Type: Small molecule

Representations

Synonyms (2): PP 563 | PP-563
Synonyms from Alternative Forms(2):

Canonical SMILES:  CC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1

Standard InChI:  InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-

Standard InChI Key:  ZXQYGBMAQZUVMI-UNOMPAQXSA-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: 449.86

Molecular Weight (Monoisotopic): 449.1006

AlogP: 6.54

#Rotatable Bonds: 6

Polar Surface Area: 59.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.65

CX Basic pKa:

CX LogP: 5.68

CX LogD: 5.68

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: 0.19

References

1. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

2. Wang Y, Yu R, Zhao X, Chen L, Wu C, Cang T, Wang Q..  (2012)  Susceptibility of adult Trichogramma nubilale (Hymenoptera: Trichogrammatidae) to selected insecticides with different modes of action,  34  [10.1016/j.cropro.2011.12.007]

3. Tohnishi M, Nakao H, Furuya T, Seo A, Kodama H, Tsubata K, Fujioka S, Kodama H, Hirooka T, Nishimatsu T.  (2005)  Flubendiamide, a Novel Insecticide Highly Active against Lepidopterous Insect Pests,  30  (4): [10.1584/jpestics.30.354]

Source

Source(2):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names