N-(2,6-Difluorobenzoyl)-N'-(2,6-dimethyl-4-heptafluoroisopropylphenyl)-urea

ID: ALA2228238

Cas Number: 1187887-38-2

PubChem CID: 45277961

Max Phase: Preclinical

Molecular Formula: C19H13F9N2O2

Molecular Weight: 472.31

Molecule Type: Small molecule

Names and Identifiers

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

Molfile:  

     RDKit          2D

 32 33  0  0  0  0  0  0  0  0999 V2000
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    7.3438  -16.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488  -16.7371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3289  -17.1419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5573  -16.2360    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812  -14.8208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765  -15.5377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4481  -14.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565  -14.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568  -13.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0821  -15.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824  -14.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993  -15.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055  -16.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219  -16.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315  -15.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187  -14.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036  -14.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310  -12.6756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320  -15.5026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7565  -14.7996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928  -14.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953  -16.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
 10 11  2  0
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 13 14  1  0
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 15 10  1  0
 12 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 19 20  1  0
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 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 13 28  1  0
 11 29  1  0
 25  1  1  0
  1 30  1  0
 27 31  1  0
 23 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2228238

   2,6-Difluoro-N-{[4-(perfluoro-2-propanyl)-2,6-dimethylphenyl]carbamoyl}benzamide

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: 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