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

ID: ALA2287930

PubChem CID: 14855525

Max Phase: Preclinical

Molecular Formula: C14H12F4N2O3

Molecular Weight: 332.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(F)(F)F)noc1OCC(=O)N(C)c1cccc(F)c1

Standard InChI:  InChI=1S/C14H12F4N2O3/c1-8-12(14(16,17)18)19-23-13(8)22-7-11(21)20(2)10-5-3-4-9(15)6-10/h3-6H,7H2,1-2H3

Standard InChI Key:  VSACSSUSBNBFBM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   25.1897  -27.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8989  -28.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1866  -26.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9020  -28.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6051  -27.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3143  -28.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0205  -27.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6718  -28.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3407  -27.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1009  -26.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2839  -26.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5919  -26.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4032  -26.3088    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.2718  -25.4583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.9926  -25.4980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.8136  -26.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4835  -28.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7753  -27.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0713  -28.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0701  -28.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7792  -29.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4895  -28.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7795  -30.0870    0.0000 F   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:

   

   ALA2287930

   N-(3-fluorophenyl)-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: 332.25

Molecular Weight (Monoisotopic): 332.0784

AlogP: 3.18

#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: 2.97

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -1.88

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