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

CovInDB Inhibitor

CI004696

Name

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

Molecular Formula

C₂₂H₂₄F₉N₃O₃

Molecular Weight

549.17 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C22H24F9N3O3/c23-20(24,25)14-2-1-13(17(9-14)34-11-15-3-4-16(12-34)36-15)10-32-5-7-33(8-6-32)19(35)37-18(21(26,27)28)22(29,30)31/h1-2,9,15-16,18H,3-8,10-12H2

InChI Key

BWGKLNZDMAUPGD-UHFFFAOYSA-N

Canonical SMILES

O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CC3CCC(C2)O3)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

549.17 g/mol

Computed by RDKit

logP

5.17

Computed by ALOGPS

logS

-4.25

Computed by ALOGPS

Heavy Atom Count

37

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 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.