2-(4-phenoxyphenyl)-N-(4-(trifluoromethoxy)phenethyl)acetamide

ID: ALA4475844

PubChem CID: 155537914

Max Phase: Preclinical

Molecular Formula: C23H20F3NO3

Molecular Weight: 415.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(Oc2ccccc2)cc1)NCCc1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C23H20F3NO3/c24-23(25,26)30-21-12-6-17(7-13-21)14-15-27-22(28)16-18-8-10-20(11-9-18)29-19-4-2-1-3-5-19/h1-13H,14-16H2,(H,27,28)

Standard InChI Key:  VRQXUKFKVXUVES-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.5819   -3.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -3.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853   -2.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945   -3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8252   -3.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5350   -4.3266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210   -3.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0683   -3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645   -3.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3498   -2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6476   -3.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7696   -2.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4799   -3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1850   -2.6615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4852   -3.8918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1853   -3.4793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  1  0
 27 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475844

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 415.41

Molecular Weight (Monoisotopic): 415.1395

AlogP: 5.28

#Rotatable Bonds: 8

Polar Surface Area: 47.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.97

CX LogD: 5.97

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -0.90

References

1. Hiesinger K, Schott A, Kramer JS, Blöcher R, Witt F, Wittmann SK, Steinhilber D, Pogoryelov D, Gerstmeier J, Werz O, Proschak E..  (2020)  Design of Dual Inhibitors of Soluble Epoxide Hydrolase and LTA4 Hydrolase.,  11  (3): [PMID:32184960] [10.1021/acsmedchemlett.9b00330]

Source

Source(1):

• Scientific Literature