[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[bis(3-pyridyl)methyl]piperazine-1-carboxylate

CovInDB Inhibitor

CI004675

Name

[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[bis(3-pyridyl)methyl]piperazine-1-carboxylate

Molecular Formula

C₁₉H₁₈F₆N₄O₂

Molecular Weight

448.13 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[bis(3-pyridyl)methyl]piperazine-1-carboxylate

InChI

InChI=1S/C19H18F6N4O2/c20-18(21,22)16(19(23,24)25)31-17(30)29-9-7-28(8-10-29)15(13-3-1-5-26-11-13)14-4-2-6-27-12-14/h1-6,11-12,15-16H,7-10H2

InChI Key

AJHFORZUQMIBMQ-UHFFFAOYSA-N

Canonical SMILES

O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2cccnc2)c2cccnc2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

448.13 g/mol

Computed by RDKit

logP

3.75

Computed by ALOGPS

logS

-3.88

Computed by ALOGPS

Heavy Atom Count

31

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

4

Computed by RDKit

Topological Polar Surface Area

58.56 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.