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

ID: ALA2287905

PubChem CID: 14855492

Max Phase: Preclinical

Molecular Formula: C14H13F3N2O3

Molecular Weight: 314.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(F)(F)F)noc1OCC(=O)N(C)c1ccccc1

Standard InChI:  InChI=1S/C14H13F3N2O3/c1-9-12(14(15,16)17)18-22-13(9)21-8-11(20)19(2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3

Standard InChI Key:  MRPGMRBTBMIDQQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.6837   -7.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -8.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906   -8.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003   -8.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -7.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888   -6.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -6.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -7.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -6.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159   -8.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2190   -6.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282   -7.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6344   -6.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9546   -6.9260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7148   -6.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -6.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059   -5.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0171   -5.5901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857   -4.7396    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065   -4.7793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276   -5.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287905

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

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: 314.26

Molecular Weight (Monoisotopic): 314.0878

AlogP: 3.04

#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: 2.82

CX LogD: 2.82

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

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