3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one

C23H26F2N2O2 — CID 118207575

IUPAC3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccccc1CN1CCC(N2CCC(c3ccc(O)cc3)C(F)(F)C2)C1=O
InChIInChI=1S/C23H26F2N2O2/c1-16-4-2-3-5-18(16)14-26-13-11-21(22(26)29)27-12-10-20(23(24,25)15-27)17-6-8-19(28)9-7-17/h2-9,20-21,28H,10-15H2,1H3
InChIKeyKUVFQBCWWCBTFO-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.93
Rot. Bonds4

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

3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 118207575) has the molecular formula C23H26F2N2O2 and a molecular weight of 400.47 g/mol. Its IUPAC name is 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID118207575
Molecular FormulaC23H26F2N2O2
Molecular Weight400.47 g/mol
Exact Mass400.20
IUPAC Name3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccccc1CN1CCC(N2CCC(c3ccc(O)cc3)C(F)(F)C2)C1=O
InChIInChI=1S/C23H26F2N2O2/c1-16-4-2-3-5-18(16)14-26-13-11-21(22(26)29)27-12-10-20(23(24,25)15-27)17-6-8-19(28)9-7-17/h2-9,20-21,28H,10-15H2,1H3
InChIKeyKUVFQBCWWCBTFO-UHFFFAOYSA-N
XLogP3.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
(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-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 118207387
ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 144885855
(3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207585
1-benzyl-3-[4-(4-hydroxy-2-methylphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207458
3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pyrrolidin-2-one
CID 163884579
1-[(4-fluorophenyl)methyl]-3-[3-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207472
1-[(2-methylphenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837741
3-(3,3-difluoropiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 144885940
1-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64883946
(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 95112755

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one (CID 118207575) is 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccccc1CN1CCC(N2CCC(c3ccc(O)cc3)C(F)(F)C2)C1=O.
What is the InChIKey of 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is KUVFQBCWWCBTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O2/c1-16-4-2-3-5-18(16)14-26-13-11-21(22(26)29)27-12-10-20(23(24,25)15-27)17-6-8-19(28)9-7-17/h2-9,20-21,28H,10-15H2,1H3.
What are the key properties of 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one?
3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 400.47 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(2-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 118207575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).