N-(2,6-dimethylphenyl)-N-methyl-2-(4-methyl-3-(trifluoromethyl)isoxazol-5-yloxy)acetamide

ID: ALA2287944

PubChem CID: 14855535

Max Phase: Preclinical

Molecular Formula: C16H17F3N2O3

Molecular Weight: 342.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1N(C)C(=O)COc1onc(C(F)(F)F)c1C

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

Standard InChI Key:  FGMGUVILYHAFMM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   18.3467  -12.8665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0601  -13.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3437  -12.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0632  -14.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7704  -12.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4838  -13.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1941  -12.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8454  -13.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5184  -12.8774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2786  -12.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4574  -12.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7738  -11.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5891  -11.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.4495  -10.6828    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1744  -10.7225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9831  -11.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6364  -13.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9241  -12.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2159  -13.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2148  -14.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9280  -14.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6424  -14.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9235  -12.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3556  -14.5077    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
 18 23  1  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287944

   N-(2,6-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: -1.21

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