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

ID: ALA2287937

PubChem CID: 76316508

Max Phase: Preclinical

Molecular Formula: C15H15F3N2O4

Molecular Weight: 344.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(N(C)C(=O)COc2onc(C(F)(F)F)c2C)cc1

Standard InChI:  InChI=1S/C15H15F3N2O4/c1-9-13(15(16,17)18)19-24-14(9)23-8-12(21)20(2)10-4-6-11(22-3)7-5-10/h4-7H,8H2,1-3H3

Standard InChI Key:  XRUBJFFXDJLMBJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.9716   -8.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850   -8.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -7.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6881   -9.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3953   -8.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086   -8.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189   -8.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4744   -8.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1433   -8.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9035   -7.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823   -7.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3986   -6.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2140   -7.0966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0743   -6.2419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993   -6.2816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121   -6.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613   -8.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -8.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -8.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -9.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570  -10.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672   -9.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320  -10.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -9.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
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  2  5  1  0
  5  6  1  0
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  7  8  1  0
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 12 14  1  0
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  1 17  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2287937

   N-(4-methoxyphenyl)-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: 344.29

Molecular Weight (Monoisotopic): 344.0984

AlogP: 3.05

#Rotatable Bonds: 5

Polar Surface Area: 64.80

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.63

CX Basic pKa: ┄

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -1.43

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