4-[1-[1-[2-(5-fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile

C24H26FN3O3S — CID 162006050

IUPAC4-[1-[1-[2-(5-fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
SMILESCc1ccc(F)cc1CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C24H26FN3O3S/c1-17-2-7-22(25)12-21(17)13-24(29)27-15-23(16-27)32(30,31)28-10-8-20(9-11-28)19-5-3-18(14-26)4-6-19/h2-7,12,20,23H,8-11,13,15-16H2,1H3
InChIKeyYSVSJWYDFQSMKS-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.97
Rot. Bonds5

About 4-[1-[1-[2-(5-fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile

4-[1-[1-[2-(5-fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile (PubChem CID 162006050) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[1-[1-[2-(5-fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[1-[2-(5-fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
PubChem CID162006050
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC Name4-[1-[1-[2-(5-fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile
SMILESCc1ccc(F)cc1CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C24H26FN3O3S/c1-17-2-7-22(25)12-21(17)13-24(29)27-15-23(16-27)32(30,31)28-10-8-20(9-11-28)19-5-3-18(14-26)4-6-19/h2-7,12,20,23H,8-11,13,15-16H2,1H3
InChIKeyYSVSJWYDFQSMKS-UHFFFAOYSA-N
XLogP2.97
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[2-(5-fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[1-[2-(5-fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile (CID 162006050) is 4-[1-[1-[2-(5-fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[1-[2-(5-fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[1-[2-(5-fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile is Cc1ccc(F)cc1CC(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(C#N)cc3)CC2)C1.
What is the InChIKey of 4-[1-[1-[2-(5-fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
The InChIKey is YSVSJWYDFQSMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S/c1-17-2-7-22(25)12-21(17)13-24(29)27-15-23(16-27)32(30,31)28-10-8-20(9-11-28)19-5-3-18(14-26)4-6-19/h2-7,12,20,23H,8-11,13,15-16H2,1H3.
What are the key properties of 4-[1-[1-[2-(5-fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile?
4-[1-[1-[2-(5-fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile has a molecular weight of 455.56 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[2-(5-fluoro-2-methylphenyl)acetyl]azetidin-3-yl]sulfonylpiperidin-4-yl]benzonitrile is sourced from PubChem (CID 162006050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).