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

ID: ALA2287928

PubChem CID: 14855520

Max Phase: Preclinical

Molecular Formula: C16H17F3N2O3

Molecular Weight: 342.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cccc(N(C)C(=O)COc2onc(C(F)(F)F)c2C)c1

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

Standard InChI Key:  LXXSIEVAOOOCOG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.6961  -28.1084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4053  -28.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6930  -27.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4084  -29.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1115  -28.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8207  -28.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5269  -28.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1782  -28.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8471  -28.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6073  -27.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7902  -27.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0983  -26.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9095  -26.7834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7781  -25.9329    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4990  -25.9726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200  -26.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9899  -28.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2817  -28.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777  -28.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765  -29.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2856  -29.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9958  -29.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2859  -30.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783  -30.9705    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
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287928

   N-(3-ethylphenyl)-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: 3.61

#Rotatable Bonds: 5

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: 3.78

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -1.59

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