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

C24H27FN4O3S — CID 11488238

IUPAC3-fluoro-4-[4-(5-methylsulfonyl-2-piperidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIInChI=1S/C24H27FN4O3S/c1-33(31,32)19-6-8-22(27-9-3-2-4-10-27)20(16-19)24(30)29-13-11-28(12-14-29)23-7-5-18(17-26)15-21(23)25/h5-8,15-16H,2-4,9-14H2,1H3
InChIKeyNOSLURAXCPEKTG-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.05
Rot. Bonds4

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

3-fluoro-4-[4-(5-methylsulfonyl-2-piperidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 11488238) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-fluoro-4-[4-(5-methylsulfonyl-2-piperidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(5-methylsulfonyl-2-piperidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
PubChem CID11488238
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC Name3-fluoro-4-[4-(5-methylsulfonyl-2-piperidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIInChI=1S/C24H27FN4O3S/c1-33(31,32)19-6-8-22(27-9-3-2-4-10-27)20(16-19)24(30)29-13-11-28(12-14-29)23-7-5-18(17-26)15-21(23)25/h5-8,15-16H,2-4,9-14H2,1H3
InChIKeyNOSLURAXCPEKTG-UHFFFAOYSA-N
XLogP3.05
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(5-methylsulfonyl-2-piperidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-(5-methylsulfonyl-2-piperidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile (CID 11488238) is 3-fluoro-4-[4-(5-methylsulfonyl-2-piperidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(5-methylsulfonyl-2-piperidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-(5-methylsulfonyl-2-piperidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile is CS(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1.
What is the InChIKey of 3-fluoro-4-[4-(5-methylsulfonyl-2-piperidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is NOSLURAXCPEKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-33(31,32)19-6-8-22(27-9-3-2-4-10-27)20(16-19)24(30)29-13-11-28(12-14-29)23-7-5-18(17-26)15-21(23)25/h5-8,15-16H,2-4,9-14H2,1H3.
What are the key properties of 3-fluoro-4-[4-(5-methylsulfonyl-2-piperidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-(5-methylsulfonyl-2-piperidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 470.57 g/mol, XLogP of 3.05, 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-piperidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 11488238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).