2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile

C19H17ClFN3O — CID 133297719

IUPAC2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCN(c3ccc(C#N)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C19H17ClFN3O/c1-13-2-3-14(10-18(13)21)19(25)24-8-6-23(7-9-24)16-5-4-15(12-22)17(20)11-16/h2-5,10-11H,6-9H2,1H3
InChIKeyVTPYZBJMCPRXRZ-UHFFFAOYSA-N
MW357.82 g/mol
LogP3.62
Rot. Bonds2

About 2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile

2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 133297719) has the molecular formula C19H17ClFN3O and a molecular weight of 357.82 g/mol. Its IUPAC name is 2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
PubChem CID133297719
Molecular FormulaC19H17ClFN3O
Molecular Weight357.82 g/mol
Exact Mass357.10
IUPAC Name2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCN(c3ccc(C#N)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C19H17ClFN3O/c1-13-2-3-14(10-18(13)21)19(25)24-8-6-23(7-9-24)16-5-4-15(12-22)17(20)11-16/h2-5,10-11H,6-9H2,1H3
InChIKeyVTPYZBJMCPRXRZ-UHFFFAOYSA-N
XLogP3.62
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 133319220
2-chloro-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133288465
4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
CID 62947155
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 47280720
[4-[4-(3-chloro-4-methylbenzoyl)piperazin-1-yl]phenyl]-methyl-oxoazanium
CID 90160960
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066
(3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone
CID 113076847
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 16644825
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 17217210
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile (CID 133297719) is 2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile is Cc1ccc(C(=O)N2CCN(c3ccc(C#N)c(Cl)c3)CC2)cc1F.
What is the InChIKey of 2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is VTPYZBJMCPRXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O/c1-13-2-3-14(10-18(13)21)19(25)24-8-6-23(7-9-24)16-5-4-15(12-22)17(20)11-16/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile?
2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 357.82 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133297719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).