3-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile

C25H22FN3O3S — CID 69142558

IUPAC3-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(Nc3cccc(C#N)c3)C2=O)c(F)c1
InChIInChI=1S/C25H22FN3O3S/c1-33(31,32)24-10-3-2-8-20(24)18-11-12-23(21(26)15-18)29-13-5-9-22(25(29)30)28-19-7-4-6-17(14-19)16-27/h2-4,6-8,10-12,14-15,22,28H,5,9,13H2,1H3
InChIKeyLWJSKFRHJBLUPL-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.38
Rot. Bonds5

About 3-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile

3-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile (PubChem CID 69142558) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile
PubChem CID69142558
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name3-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(Nc3cccc(C#N)c3)C2=O)c(F)c1
InChIInChI=1S/C25H22FN3O3S/c1-33(31,32)24-10-3-2-8-20(24)18-11-12-23(21(26)15-18)29-13-5-9-22(25(29)30)28-19-7-4-6-17(14-19)16-27/h2-4,6-8,10-12,14-15,22,28H,5,9,13H2,1H3
InChIKeyLWJSKFRHJBLUPL-UHFFFAOYSA-N
XLogP4.38
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile?
The IUPAC name of 3-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile (CID 69142558) is 3-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile?
The canonical SMILES for 3-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile is CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(Nc3cccc(C#N)c3)C2=O)c(F)c1.
What is the InChIKey of 3-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile?
The InChIKey is LWJSKFRHJBLUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-33(31,32)24-10-3-2-8-20(24)18-11-12-23(21(26)15-18)29-13-5-9-22(25(29)30)28-19-7-4-6-17(14-19)16-27/h2-4,6-8,10-12,14-15,22,28H,5,9,13H2,1H3.
What are the key properties of 3-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile?
3-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile has a molecular weight of 463.53 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 69142558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).