(4-chloro-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

CovInDB Inhibitor

CI006683

Name

(4-chloro-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

Molecular Formula

C₁₇H₁₅ClFN₃O₃

Molecular Weight

363.0785972 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(4-chloro-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

InChI

InChI=1S/C17H15ClFN3O3/c18-13-6-5-12(11-16(13)22(24)25)17(23)21-9-7-20(8-10-21)15-4-2-1-3-14(15)19/h1-6,11H,7-10H2

InChI Key

LSPJXCGEFJDMHA-UHFFFAOYSA-N

Canonical SMILES

O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

363.0785972 g/mol

Computed by RDKit

logP

3.308

Computed by ALOGPS

logS

-5.004

Computed by ALOGPS

Heavy Atom Count

25

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.