[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(4-iodo-3-nitro-phenyl)methanone

CovInDB Inhibitor

CI006693

Name

[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(4-iodo-3-nitro-phenyl)methanone

Molecular Formula

C₁₈H₁₇ClIN₃O₃

Molecular Weight

485.0003171 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(4-iodo-3-nitro-phenyl)methanone

InChI

InChI=1S/C18H17ClIN3O3/c1-12-2-4-14(19)11-16(12)21-6-8-22(9-7-21)18(24)13-3-5-15(20)17(10-13)23(25)26/h2-5,10-11H,6-9H2,1H3

InChI Key

FLFMWFCULVVWKE-UHFFFAOYSA-N

Canonical SMILES

Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(I)c([N+](=O)[O-])c2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

485.0003171 g/mol

Computed by RDKit

logP

4.653

Computed by ALOGPS

logS

-6.202

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.