N-(2,6-difluorophenyl)-N-methyl-2-(4-methyl-3-(trifluoromethyl)isoxazol-5-yloxy)acetamide

ID: ALA2287945

PubChem CID: 14855537

Max Phase: Preclinical

Molecular Formula: C14H11F5N2O3

Molecular Weight: 350.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(F)(F)F)noc1OCC(=O)N(C)c1c(F)cccc1F

Standard InChI:  InChI=1S/C14H11F5N2O3/c1-7-12(14(17,18)19)20-24-13(7)23-6-10(22)21(2)11-8(15)4-3-5-9(11)16/h3-5H,6H2,1-2H3

Standard InChI Key:  CYGJHCBNABOIEO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   35.0166  -12.0163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7300  -12.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0135  -11.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7331  -13.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4403  -12.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1537  -12.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.8639  -12.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5153  -12.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1883  -12.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9485  -11.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1273  -11.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4436  -10.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2590  -10.6872    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.1193   -9.8326    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.8443   -9.8723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.6530  -10.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3063  -12.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5940  -12.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8858  -12.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8847  -13.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5979  -13.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3123  -13.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5933  -11.1977    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.0254  -13.6575    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
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287945

   N-(2,6-difluorophenyl)-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: 350.24

Molecular Weight (Monoisotopic): 350.0690

AlogP: 3.32

#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: 12.52

CX Basic pKa: ┄

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -1.40

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