[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(4-chloro-2-nitro-phenyl)methanone

CovInDB Inhibitor

CI006687

Name

[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(4-chloro-2-nitro-phenyl)methanone

Molecular Formula

C₁₈H₁₇Cl₂N₃O₃

Molecular Weight

393.0646968 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(4-chloro-2-nitro-phenyl)methanone

InChI

InChI=1S/C18H17Cl2N3O3/c1-12-2-3-13(19)10-16(12)21-6-8-22(9-7-21)18(24)15-5-4-14(20)11-17(15)23(25)26/h2-5,10-11H,6-9H2,1H3

InChI Key

XNAPHFWBJRKIRP-UHFFFAOYSA-N

Canonical SMILES

Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

393.0646968 g/mol

Computed by RDKit

logP

4.372

Computed by ALOGPS

logS

-5.835

Computed by ALOGPS

Heavy Atom Count

26

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

66.69 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.