[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate

CovInDB Inhibitor

CI004672

Name

[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate

Molecular Formula

C₂₁H₁₈Cl₂F₆N₂O₂

Molecular Weight

514.06 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate

InChI

InChI=1S/C21H18Cl2F6N2O2/c22-15-5-1-13(2-6-15)17(14-3-7-16(23)8-4-14)30-9-11-31(12-10-30)19(32)33-18(20(24,25)26)21(27,28)29/h1-8,17-18H,9-12H2

InChI Key

UPIHQFKOCOKGEO-UHFFFAOYSA-N

Canonical SMILES

O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

514.06 g/mol

Computed by RDKit

logP

5.95

Computed by ALOGPS

logS

-5.73

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

3

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

32.78 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.