N-((3-chloro-4-(2-chloro-4-(trifluoromethyl)phenoxy)phenyl)(methyl)carbamoyl)-2,6-difluorobenzamide

ID: ALA2287673

PubChem CID: 15622597

Max Phase: Preclinical

Molecular Formula: C22H13Cl2F5N2O3

Molecular Weight: 519.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)c(Cl)c1

Standard InChI:  InChI=1S/C22H13Cl2F5N2O3/c1-31(21(33)30-20(32)19-15(25)3-2-4-16(19)26)12-6-8-18(14(24)10-12)34-17-7-5-11(9-13(17)23)22(27,28)29/h2-10H,1H3,(H,30,32,33)

Standard InChI Key:  LMOHMKCPSMWXEC-UHFFFAOYSA-N

Molfile:  

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    5.5209  -26.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7891  -26.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5620  -26.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7865  -27.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2328  -27.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6435  -26.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2317  -26.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 33  1  0
 20 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287673

   N-[[3-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-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: 519.25

Molecular Weight (Monoisotopic): 518.0223

AlogP: 7.07

#Rotatable Bonds: 4

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.93

CX Basic pKa: ┄

CX LogP: 6.46

CX LogD: 6.44

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.50

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