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

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Related Compounds

(3R)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 158109908
(3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207585
(3S)-3-hydroxy-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207331
2-[(4-methylphenyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79918530
3-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 129031049
(3R)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one;(3R)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 160784247
3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 136583669
(3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118217200
[4-[1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-aminoacetate
CID 144885972
(3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118217223
4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one
CID 158536939
ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 144885855

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).