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

Inhibitor information

CovInDB Inhibitor
CI004682
Name
[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate
Molecular Formula
C15H15ClF6N2O2
Molecular Weight
404.07 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate
InChI
InChI=1S/C15H15ClF6N2O2/c16-11-3-1-10(2-4-11)9-23-5-7-24(8-6-23)13(25)26-12(14(17,18)19)15(20,21)22/h1-4,12H,5-9H2
InChI Key
AHWCHVWBLMKRCO-UHFFFAOYSA-N
Canonical SMILES
O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

404.07 g/mol

Computed by RDKit

logP

4.12

Computed by ALOGPS

logS

-4.18

Computed by ALOGPS

Heavy Atom Count

26

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

3

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

32.78 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


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Similar Natural compounds

No similar natural compounds found for this inhibitor.