[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[(3-methyl-1-phenyl-pyrazol-4-yl)methyl]piperazine-1-carboxylate

CovInDB Inhibitor

CI004681

Name

[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[(3-methyl-1-phenyl-pyrazol-4-yl)methyl]piperazine-1-carboxylate

Molecular Formula

C₁₉H₂₀F₆N₄O₂

Molecular Weight

450.15 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[(3-methyl-1-phenyl-pyrazol-4-yl)methyl]piperazine-1-carboxylate

InChI

InChI=1S/C19H20F6N4O2/c1-13-14(12-29(26-13)15-5-3-2-4-6-15)11-27-7-9-28(10-8-27)17(30)31-16(18(20,21)22)19(23,24)25/h2-6,12,16H,7-11H2,1H3

InChI Key

QIMGORSOWHPBSK-UHFFFAOYSA-N

Canonical SMILES

Cc1nn(-c2ccccc2)cc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

450.15 g/mol

Computed by RDKit

logP

4.75

Computed by ALOGPS

logS

-4.74

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

50.6 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.