3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile

C23H25FN4O3S — CID 59793707

IUPAC3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIInChI=1S/C23H25FN4O3S/c1-32(30,31)18-5-7-21(26-8-2-3-9-26)19(15-18)23(29)28-12-10-27(11-13-28)22-6-4-17(16-25)14-20(22)24/h4-7,14-15H,2-3,8-13H2,1H3
InChIKeyFAULPXIUWWHELN-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.66
Rot. Bonds4

About 3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile

3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 59793707) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
PubChem CID59793707
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIInChI=1S/C23H25FN4O3S/c1-32(30,31)18-5-7-21(26-8-2-3-9-26)19(15-18)23(29)28-12-10-27(11-13-28)22-6-4-17(16-25)14-20(22)24/h4-7,14-15H,2-3,8-13H2,1H3
InChIKeyFAULPXIUWWHELN-UHFFFAOYSA-N
XLogP2.66
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 11465586
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525
[4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
CID 143289185
3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-N-methyl-4-piperidin-1-ylbenzenesulfonamide
CID 11442725
3-[2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-piperidin-1-ylbenzenesulfonamide
CID 91606916
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-iodo-5-methylsulfonylphenyl)methanone
CID 59793591
(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 69291839
2,3-difluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793736
4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile
CID 69292837
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone
CID 59793635
1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine
CID 145473250
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-4-(2-methoxyethoxy)-N-methylbenzenesulfonamide
CID 69291962

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile (CID 59793707) is 3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile is CS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1.
What is the InChIKey of 3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is FAULPXIUWWHELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-32(30,31)18-5-7-21(26-8-2-3-9-26)19(15-18)23(29)28-12-10-27(11-13-28)22-6-4-17(16-25)14-20(22)24/h4-7,14-15H,2-3,8-13H2,1H3.
What are the key properties of 3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 456.54 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 59793707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).