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

ID: ALA2287943

PubChem CID: 14855534

Max Phase: Preclinical

Molecular Formula: C16H17F3N2O3

Molecular Weight: 342.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)c(N(C)C(=O)COc2onc(C(F)(F)F)c2C)c1

Standard InChI:  InChI=1S/C16H17F3N2O3/c1-9-5-6-10(2)12(7-9)21(4)13(22)8-23-15-11(3)14(20-24-15)16(17,18)19/h5-7H,8H2,1-4H3

Standard InChI Key:  CSKMEIMTHDQBAY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   11.4495  -13.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331  -12.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526  -14.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1598  -12.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8732  -13.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5835  -12.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2348  -13.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9078  -12.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6680  -12.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8468  -12.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1632  -11.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9785  -11.5044    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8388  -10.6498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5638  -10.6895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3725  -11.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258  -13.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3135  -12.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6053  -13.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042  -14.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3174  -14.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0318  -14.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128  -12.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177  -15.3033    0.0000 C   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
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 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
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 20 21  1  0
 21 22  2  0
 18 23  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287943

   N-(2,5-dimethylphenyl)-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: 342.32

Molecular Weight (Monoisotopic): 342.1191

AlogP: 3.66

#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: 12.62

CX Basic pKa: ┄

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -1.57

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