4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-(4-cyanopyridin-3-yl)piperazine-1-carboxamide

CovInDB Inhibitor

CI001852

Name

4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-(4-cyanopyridin-3-yl)piperazine-1-carboxamide

Molecular Formula

C₂₄H₂₂ClN₅O₂

Molecular Weight

447.9 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-cyano-3-pyridyl)piperazine-1-carboxamide

InChI

InChI=1S/C24H22ClN5O2/c25-20-4-6-21(7-5-20)32-22-3-1-2-18(14-22)17-29-10-12-30(13-11-29)24(31)28-23-16-27-9-8-19(23)15-26/h1-9,14,16H,10-13,17H2,(H,28,31)

InChI Key

JYZMCRJMGYINOA-UHFFFAOYSA-N

Canonical SMILES

N#Cc1ccncc1NC(=O)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

447.9 g/mol

Computed by RDKit

logP

3.4

Computed by ALOGPS

logS

-4.38

Computed by ALOGPS

Heavy Atom Count

32

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

81.49 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.