[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[[2-[(4aR)-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-2-yl]-4-chloro-phenyl]methyl]piperazine-1-carboxylate

Inhibitor information

CovInDB Inhibitor
CI004699
Name
[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[[2-[(4aR)-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-2-yl]-4-chloro-phenyl]methyl]piperazine-1-carboxylate
Molecular Formula
C22H27ClF6N4O2
Molecular Weight
528.17 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[[2-[(4aR)-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-2-yl]-4-chloro-phenyl]methyl]piperazine-1-carboxylate
InChI
InChI=1S/C22H27ClF6N4O2/c23-16-4-3-15(18(12-16)33-7-5-17-2-1-6-32(17)14-33)13-30-8-10-31(11-9-30)20(34)35-19(21(24,25)26)22(27,28)29/h3-4,12,17,19H,1-2,5-11,13-14H2/t17-/m1/s1
InChI Key
QWEZIISMUXKJCH-QGZVFWFLSA-N
Canonical SMILES
O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CC[C@H]3CCCN3C2)CC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

528.17 g/mol

Computed by RDKit

logP

4.93

Computed by ALOGPS

logS

-3.77

Computed by ALOGPS

Heavy Atom Count

35

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

39.26 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

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ZC3354735

Similarity Score: 0.57



Similar Natural compounds

No similar natural compounds found for this inhibitor.