[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate

CovInDB Inhibitor

CI004012

Name

[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate

Molecular Formula

C₁₅H₁₁F₆N₃O₃

Molecular Weight

395.07 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate

InChI

InChI=1S/C15H11F6N3O3/c16-14(17,18)12(15(19,20)21)26-13(25)24-6-9(7-24)11-22-10(23-27-11)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2

InChI Key

MQSOFDLFKHBDFY-UHFFFAOYSA-N

Canonical SMILES

O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2nc(-c3ccccc3)no2)C1

Cocrystal structures

6AX1

Molecular Weight

395.07 g/mol

Computed by RDKit

logP

4.27

Computed by ALOGPS

logS

-4.05

Computed by ALOGPS

Heavy Atom Count

27

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

68.46 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.