3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

C17H22F2N2O — CID 144885940

IUPAC3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CCC(N3CCCC(F)(F)C3)C2=O)cc1
InChIInChI=1S/C17H22F2N2O/c1-13-3-5-14(6-4-13)11-20-10-7-15(16(20)22)21-9-2-8-17(18,19)12-21/h3-6,15H,2,7-12H2,1H3
InChIKeyJBLGUXOZYWCTGA-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.83
Rot. Bonds3

About 3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 144885940) has the molecular formula C17H22F2N2O and a molecular weight of 308.37 g/mol. Its IUPAC name is 3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID144885940
Molecular FormulaC17H22F2N2O
Molecular Weight308.37 g/mol
Exact Mass308.17
IUPAC Name3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CCC(N3CCCC(F)(F)C3)C2=O)cc1
InChIInChI=1S/C17H22F2N2O/c1-13-3-5-14(6-4-13)11-20-10-7-15(16(20)22)21-9-2-8-17(18,19)12-21/h3-6,15H,2,7-12H2,1H3
InChIKeyJBLGUXOZYWCTGA-UHFFFAOYSA-N
XLogP2.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (CID 144885940) is 3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccc(CN2CCC(N3CCCC(F)(F)C3)C2=O)cc1.
What is the InChIKey of 3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is JBLGUXOZYWCTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O/c1-13-3-5-14(6-4-13)11-20-10-7-15(16(20)22)21-9-2-8-17(18,19)12-21/h3-6,15H,2,7-12H2,1H3.
What are the key properties of 3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 308.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 144885940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).