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

CovInDB Inhibitor

CI004677

Name

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

Molecular Formula

C₁₉H₂₀F₆N₄O₂

Molecular Weight

450.15 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

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

InChI Key

OSSPGACQULABQH-UHFFFAOYSA-N

Canonical SMILES

Cn1cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(-c2ccccc2)n1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

450.15 g/mol

Computed by RDKit

logP

4.72

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

  Download

No similar natural compounds found for this inhibitor.