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

CovInDB Inhibitor

CI006694

Name

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

Molecular Formula

C₁₉H₁₇ClF₃N₃O₄

Molecular Weight

443.0859684 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C19H17ClF3N3O4/c1-12-2-4-14(20)11-15(12)24-6-8-25(9-7-24)18(27)13-3-5-17(30-19(21,22)23)16(10-13)26(28)29/h2-5,10-11H,6-9H2,1H3

InChI Key

DJSGOHPDJSWCAD-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

443.0859684 g/mol

Computed by RDKit

logP

4.887

Computed by ALOGPS

logS

-6.718

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

75.92 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.