2-fluoro-5-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile

C25H21F2N3O3S — CID 69143526

IUPAC2-fluoro-5-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(Nc3ccc(F)c(C#N)c3)C2=O)c(F)c1
InChIInChI=1S/C25H21F2N3O3S/c1-34(32,33)24-7-3-2-5-19(24)16-8-11-23(21(27)14-16)30-12-4-6-22(25(30)31)29-18-9-10-20(26)17(13-18)15-28/h2-3,5,7-11,13-14,22,29H,4,6,12H2,1H3
InChIKeyKDJPPRHUZAFWED-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.51
Rot. Bonds5

About 2-fluoro-5-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile

2-fluoro-5-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile (PubChem CID 69143526) has the molecular formula C25H21F2N3O3S and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-fluoro-5-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile
PubChem CID69143526
Molecular FormulaC25H21F2N3O3S
Molecular Weight481.52 g/mol
Exact Mass481.13
IUPAC Name2-fluoro-5-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(Nc3ccc(F)c(C#N)c3)C2=O)c(F)c1
InChIInChI=1S/C25H21F2N3O3S/c1-34(32,33)24-7-3-2-5-19(24)16-8-11-23(21(27)14-16)30-12-4-6-22(25(30)31)29-18-9-10-20(26)17(13-18)15-28/h2-3,5,7-11,13-14,22,29H,4,6,12H2,1H3
InChIKeyKDJPPRHUZAFWED-UHFFFAOYSA-N
XLogP4.51
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-fluoro-5-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile (CID 69143526) is 2-fluoro-5-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile is CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(Nc3ccc(F)c(C#N)c3)C2=O)c(F)c1.
What is the InChIKey of 2-fluoro-5-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile?
The InChIKey is KDJPPRHUZAFWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3S/c1-34(32,33)24-7-3-2-5-19(24)16-8-11-23(21(27)14-16)30-12-4-6-22(25(30)31)29-18-9-10-20(26)17(13-18)15-28/h2-3,5,7-11,13-14,22,29H,4,6,12H2,1H3.
What are the key properties of 2-fluoro-5-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile?
2-fluoro-5-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile has a molecular weight of 481.52 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 69143526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).