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

C25H22FN3O3S — CID 11202082

IUPAC3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccccc2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIInChI=1S/C25H22FN3O3S/c1-33(31,32)20-8-9-21(19-5-3-2-4-6-19)22(16-20)25(30)29-13-11-28(12-14-29)24-10-7-18(17-27)15-23(24)26/h2-10,15-16H,11-14H2,1H3
InChIKeyDROQOZZKFMYZSC-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.73
Rot. Bonds4

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

3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 11202082) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]benzonitrile
PubChem CID11202082
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccccc2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIInChI=1S/C25H22FN3O3S/c1-33(31,32)20-8-9-21(19-5-3-2-4-6-19)22(16-20)25(30)29-13-11-28(12-14-29)24-10-7-18(17-27)15-23(24)26/h2-10,15-16H,11-14H2,1H3
InChIKeyDROQOZZKFMYZSC-UHFFFAOYSA-N
XLogP3.73
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Gsk575594A
CID 59822766
3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2438347
N-(4-butylphenyl)-3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl]-4-methylBenzenesulfonamide
CID 5201899
1-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-1,5-dihydro-pyrrol-2-one
CID 10001441
1-(2-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-1,5-dihydro-pyrrol-2-one
CID 10319221
(4''-Fluoro-4-(methylsulfonyl)biphenyl-2-yl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 11214321
(4-(Methylsulfonyl)biphenyl-2-yl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 11248803
(2-Cyclohexyl-5-(methylsulfonyl)phenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 11294866
3-Fluoro-4-(4-(5-(methylsulfonyl)-2-(piperidin-1-yl)benzoyl)piperazin-1-yl)benzonitrile
CID 11488238
1-[2-Fluoro-4-(methylsulfonyl)phenyl]-4-{[4-(methylsulfonyl)-2-biphenylyl]carbonyl}piperazine
CID 11854550
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-1-phenyl-1,5-dihydro-pyrrol-2-one
CID 44293798
1-[3-Fluoro-4-(4-{[4-(methylsulfonyl)-2-biphenylyl]carbonyl}-1-piperazinyl)phenyl]ethanone
CID 44580754

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]benzonitrile (CID 11202082) is 3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]benzonitrile is CS(=O)(=O)c1ccc(-c2ccccc2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1.
What is the InChIKey of 3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is DROQOZZKFMYZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-33(31,32)20-8-9-21(19-5-3-2-4-6-19)22(16-20)25(30)29-13-11-28(12-14-29)24-10-7-18(17-27)15-23(24)26/h2-10,15-16H,11-14H2,1H3.
What are the key properties of 3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 463.53 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(5-methylsulfonyl-2-phenylbenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 11202082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).