N-methyl-2-(4-methyl-3-(trifluoromethyl)isoxazol-5-yloxy)-N-m-tolylacetamide

ID: ALA2287927

PubChem CID: 14855519

Max Phase: Preclinical

Molecular Formula: C15H15F3N2O3

Molecular Weight: 328.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(N(C)C(=O)COc2onc(C(F)(F)F)c2C)c1

Standard InChI:  InChI=1S/C15H15F3N2O3/c1-9-5-4-6-11(7-9)20(3)12(21)8-22-14-10(2)13(19-23-14)15(16,17)18/h4-7H,8H2,1-3H3

Standard InChI Key:  NDXSDCDWJYGAES-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3909  -27.9763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001  -28.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878  -27.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032  -29.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063  -27.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155  -28.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217  -27.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730  -28.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5419  -27.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021  -27.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4851  -27.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931  -26.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6044  -26.6514    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730  -25.8009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1938  -25.8406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148  -26.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847  -28.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765  -27.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725  -28.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713  -29.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804  -29.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906  -29.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807  -30.4296    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
 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
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287927

   N-methyl-N-(3-methylphenyl)-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: 328.29

Molecular Weight (Monoisotopic): 328.1035

AlogP: 3.35

#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: 3.34

CX LogD: 3.34

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -1.76

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