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

C19H17ClFN3O — CID 133319220

IUPAC3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCN(c3c(Cl)cccc3C#N)CC2)cc1F
InChIInChI=1S/C19H17ClFN3O/c1-13-5-6-14(11-17(13)21)19(25)24-9-7-23(8-10-24)18-15(12-22)3-2-4-16(18)20/h2-6,11H,7-10H2,1H3
InChIKeyQWVBHLNJGHMEFZ-UHFFFAOYSA-N
MW357.82 g/mol
LogP3.62
Rot. Bonds2

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

3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 133319220) has the molecular formula C19H17ClFN3O and a molecular weight of 357.82 g/mol. Its IUPAC name is 3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
PubChem CID133319220
Molecular FormulaC19H17ClFN3O
Molecular Weight357.82 g/mol
Exact Mass357.10
IUPAC Name3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCN(c3c(Cl)cccc3C#N)CC2)cc1F
InChIInChI=1S/C19H17ClFN3O/c1-13-5-6-14(11-17(13)21)19(25)24-9-7-23(8-10-24)18-15(12-22)3-2-4-16(18)20/h2-6,11H,7-10H2,1H3
InChIKeyQWVBHLNJGHMEFZ-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

2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 133297719
(3-fluoro-4-methylphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone
CID 133371548
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 47280720
(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769
2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile
CID 175744294
(3,4-difluorophenyl)-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone
CID 113081265
[4-(aminomethyl)phenyl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119282079
(2-chloro-6-fluorophenyl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 113075723
N-(4-chlorophenyl)-4-(3-fluoro-4-methylbenzoyl)piperazine-1-carboxamide
CID 47049586
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55827633
5,6-diethyl-3-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133359835

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile (CID 133319220) is 3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile is Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3C#N)CC2)cc1F.
What is the InChIKey of 3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is QWVBHLNJGHMEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O/c1-13-5-6-14(11-17(13)21)19(25)24-9-7-23(8-10-24)18-15(12-22)3-2-4-16(18)20/h2-6,11H,7-10H2,1H3.
What are the key properties of 3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile?
3-chloro-2-[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 3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133319220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).