N-((4-chlorophenyl)(methyl)carbamoyl)-2,6-difluorobenzamide

ID: ALA2287669

PubChem CID: 22614282

Max Phase: Preclinical

Molecular Formula: C15H11ClF2N2O2

Molecular Weight: 324.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C15H11ClF2N2O2/c1-20(10-7-5-9(16)6-8-10)15(22)19-14(21)13-11(17)3-2-4-12(13)18/h2-8H,1H3,(H,19,21,22)

Standard InChI Key:  VAQGVRRABYVHFH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.0831   -1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703   -2.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732   -2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8887   -2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2997   -2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945   -1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169   -2.1665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5242   -2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414   -2.8764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1144   -3.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7487   -3.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5659   -3.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3389   -4.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9687   -4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7851   -4.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1958   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7841   -2.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9690   -2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5578   -2.1732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5571   -5.0001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5268   -1.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8554   -2.1568    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
 14 20  1  0
  7 21  1  0
  2 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287669

   US10322118, Urea-Based Scaffold Entry 7

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

Calculated Properties

Molecular Weight: 324.71

Molecular Weight (Monoisotopic): 324.0477

AlogP: 3.60

#Rotatable Bonds: 2

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.93

CX Basic pKa: ┄

CX LogP: 3.47

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.92

Np Likeness Score: -1.79

References

1. KOYANAGI T, MORITA M, FUJII Y.  (1998)  Synthesis and Insecticidal Activity of Alkylated N-Benzoyl-N-Phenylureas and Their Toxicity to Aquatic Invertebrate,  23  (3): [10.1584/jpestics.23.250]

Source

Source(1):

• Scientific Literature