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

Inhibitor information

CovInDB Inhibitor
CI004694
Name
[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[(4-ethynyl-2-pyrrolidin-1-yl-phenyl)methyl]piperazine-1-carboxylate
Molecular Formula
C21H23F6N3O2
Molecular Weight
463.17 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[(4-ethynyl-2-pyrrolidin-1-yl-phenyl)methyl]piperazine-1-carboxylate
InChI
InChI=1S/C21H23F6N3O2/c1-2-15-5-6-16(17(13-15)29-7-3-4-8-29)14-28-9-11-30(12-10-28)19(31)32-18(20(22,23)24)21(25,26)27/h1,5-6,13,18H,3-4,7-12,14H2
InChI Key
IWMDEBPIZOQGLH-UHFFFAOYSA-N
Canonical SMILES
C#Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

463.17 g/mol

Computed by RDKit

logP

4.78

Computed by ALOGPS

logS

-4.54

Computed by ALOGPS

Heavy Atom Count

32

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

36.02 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

  Download

ZC3354735

Similarity Score: 0.74

ZC2652941

Similarity Score: 0.54



Similar Natural compounds

No similar natural compounds found for this inhibitor.