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

ID: ALA2287923

PubChem CID: 14855516

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)c1ccccc1F

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

Standard InChI Key:  QLQXSMNMPRWPGS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   10.8847  -23.9234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5940  -24.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8816  -23.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5970  -25.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3001  -23.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0094  -24.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155  -23.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3668  -24.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0357  -23.9343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7959  -23.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9789  -23.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2870  -22.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0982  -22.5984    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9668  -21.7479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6876  -21.7876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5087  -22.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1785  -24.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704  -23.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663  -24.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7652  -25.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742  -25.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1845  -25.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4697  -23.1088    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
 18 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287923

   N-(2-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: 12.57

CX Basic pKa: ┄

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -1.71

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