[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate

Inhibitor information

CovInDB Inhibitor
CI004697
Name
[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate
Molecular Formula
C21H24ClF6N3O3
Molecular Weight
515.14 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[[4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]piperazine-1-carboxylate
InChI
InChI=1S/C21H24ClF6N3O3/c22-14-2-1-13(17(9-14)31-11-15-3-4-16(12-31)33-15)10-29-5-7-30(8-6-29)19(32)34-18(20(23,24)25)21(26,27)28/h1-2,9,15-16,18H,3-8,10-12H2
InChI Key
CXSFVTMRWPSLGO-UHFFFAOYSA-N
Canonical SMILES
O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CC3CCC(C2)O3)CC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

515.14 g/mol

Computed by RDKit

logP

5.11

Computed by ALOGPS

logS

-4.14

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

4

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

45.25 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: 0.58



Similar Natural compounds

No similar natural compounds found for this inhibitor.