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

CovInDB Inhibitor

CI001851

Name

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

Molecular Formula

C₂₃H₂₂Cl₂N₄O₂

Molecular Weight

457.3 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C23H22Cl2N4O2/c24-18-4-6-19(7-5-18)31-20-3-1-2-17(14-20)16-28-10-12-29(13-11-28)23(30)27-22-15-26-9-8-21(22)25/h1-9,14-15H,10-13,16H2,(H,27,30)

InChI Key

XUPNZXTVBURBNT-UHFFFAOYSA-N

Canonical SMILES

O=C(Nc1cnccc1Cl)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

457.3 g/mol

Computed by RDKit

logP

4.54

Computed by ALOGPS

logS

-4.02

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

57.7 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.