N-((3,5-dichloro-2,4-difluorophenyl)(methyl)carbamoyl)-2,6-difluorobenzamide

ID: ALA2287668

PubChem CID: 14879192

Max Phase: Preclinical

Molecular Formula: C15H8Cl2F4N2O2

Molecular Weight: 395.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)NC(=O)c1c(F)cccc1F)c1cc(Cl)c(F)c(Cl)c1F

Standard InChI:  InChI=1S/C15H8Cl2F4N2O2/c1-23(9-5-6(16)12(20)11(17)13(9)21)15(25)22-14(24)10-7(18)3-2-4-8(10)19/h2-5H,1H3,(H,22,24,25)

Standard InChI Key:  NHCFAUWWFUZGDD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4395   -2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -2.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -3.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561   -2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   -2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -2.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806   -3.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978   -3.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707   -4.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051   -4.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223   -4.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952   -4.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250   -4.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415   -4.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5522   -4.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405   -3.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254   -3.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141   -2.8211    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134   -5.6481    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831   -2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   -2.8048    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346   -1.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0169   -4.2218    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   -1.4020    0.0000 F   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
  1 23  1  0
  3 24  1  0
  6 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287668

   N-[(3,5-dichloro-2,4-difluorophenyl)-methylcarbamoyl]-2,6-difluorobenzamide

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: 395.14

Molecular Weight (Monoisotopic): 393.9899

AlogP: 4.54

#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: 8.85

CX Basic pKa: ┄

CX LogP: 4.36

CX LogD: 4.35

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.46

Np Likeness Score: -1.35

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