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

ID: ALA2287910

PubChem CID: 14855571

Max Phase: Preclinical

Molecular Formula: C16H17F3N2O3

Molecular Weight: 342.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(C(=O)COc1onc(C(F)(F)F)c1C)c1ccccc1

Standard InChI:  InChI=1S/C16H17F3N2O3/c1-3-9-21(12-7-5-4-6-8-12)13(22)10-23-15-11(2)14(20-24-15)16(17,18)19/h4-8H,3,9-10H2,1-2H3

Standard InChI Key:  XXELLHQECAAFIG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.9880  -12.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960  -13.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057  -12.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028  -12.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942  -11.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090  -11.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183  -12.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213  -12.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244  -11.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337  -12.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398  -11.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912  -12.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600  -11.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202  -10.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032  -10.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113  -10.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3225  -10.2786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1911   -9.4282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119   -9.4679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330  -10.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059  -10.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121  -10.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -9.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 14 15  2  0
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  7 22  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2287910

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

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: 3.82

#Rotatable Bonds: 6

Polar Surface Area: 55.57

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.60

CX Basic pKa: ┄

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: -1.66

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