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

Inhibitor information

CovInDB Inhibitor
CI006691
Name
[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(4-fluoro-3-nitro-phenyl)methanone
Molecular Formula
C18H17ClFN3O3
Molecular Weight
377.0942473 g/mol
Structure
2D structure
IUPAC Name
[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(4-fluoro-3-nitro-phenyl)methanone
InChI
InChI=1S/C18H17ClFN3O3/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
YJMPJURZIYADKQ-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(F)c([N+](=O)[O-])c2)CC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

377.0942473 g/mol

Computed by RDKit

logP

3.876

Computed by ALOGPS

logS

-5.626

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 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.