N-(2-chlorophenyl)-N-methyl-2-(4-methyl-3-(trifluoromethyl)isoxazol-5-yloxy)acetamide

ID: ALA2287924

PubChem CID: 14855517

Max Phase: Preclinical

Molecular Formula: C14H12ClF3N2O3

Molecular Weight: 348.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(F)(F)F)noc1OCC(=O)N(C)c1ccccc1Cl

Standard InChI:  InChI=1S/C14H12ClF3N2O3/c1-8-12(14(16,17)18)19-23-13(8)22-7-11(21)20(2)10-6-4-3-5-9(10)15/h3-6H,7H2,1-2H3

Standard InChI Key:  INMSNDAHAQBGQC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   18.5242  -23.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2335  -24.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5211  -22.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2365  -24.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9396  -23.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6489  -24.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3550  -23.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0063  -24.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6752  -23.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4354  -22.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6184  -22.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9265  -22.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7377  -22.3921    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6063  -21.5416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3271  -21.5813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.1482  -22.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8180  -24.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1099  -23.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4058  -24.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4047  -24.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1137  -25.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8240  -24.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1092  -22.9025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11 16  1  0
  1 17  1  0
 17 18  2  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 18 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287924

   N-(2-chlorophenyl)-N-methyl-2-[[4-methyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]oxy]acetamide

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: 348.71

Molecular Weight (Monoisotopic): 348.0489

AlogP: 3.70

#Rotatable Bonds: 4

Polar Surface Area: 55.57

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.59

CX Basic pKa: ┄

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -1.70

References

1. KAI H, HORITA Y, MIKI N, IDE K, TAKASE A.  (1998)  Synthesis and Herbicidal Activities of 2-(5-Isoxazolyloxy)-acetamide Derivatives,  23  (3): [10.1584/jpestics.23.255]

Source

Source(1):

• Scientific Literature