(3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one

C24H28F2N2O — CID 118217200

IUPAC(3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one
SMILESCc1ccc([C@H]2CCN([C@H]3CCN(Cc4ccc(C)c(F)c4)C3=O)C[C@@H]2F)cc1
InChIInChI=1S/C24H28F2N2O/c1-16-3-7-19(8-4-16)20-9-11-27(15-22(20)26)23-10-12-28(24(23)29)14-18-6-5-17(2)21(25)13-18/h3-8,13,20,22-23H,9-12,14-15H2,1-2H3/t20-,22+,23+/m1/s1
InChIKeyWEYBNYOIBAZEON-PUHATCMVSA-N
MW398.50 g/mol
LogP4.37
Rot. Bonds4

About (3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one

(3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one (PubChem CID 118217200) has the molecular formula C24H28F2N2O and a molecular weight of 398.50 g/mol. Its IUPAC name is (3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one
PubChem CID118217200
Molecular FormulaC24H28F2N2O
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one
SMILESCc1ccc([C@H]2CCN([C@H]3CCN(Cc4ccc(C)c(F)c4)C3=O)C[C@@H]2F)cc1
InChIInChI=1S/C24H28F2N2O/c1-16-3-7-19(8-4-16)20-9-11-27(15-22(20)26)23-10-12-28(24(23)29)14-18-6-5-17(2)21(25)13-18/h3-8,13,20,22-23H,9-12,14-15H2,1-2H3/t20-,22+,23+/m1/s1
InChIKeyWEYBNYOIBAZEON-PUHATCMVSA-N
XLogP4.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118217223
(3R)-3-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 163732029
(3R)-3-[3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 118225516
ethane;1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 144885855
3-[(3S,4S)-3-fluoro-4-(5-fluoro-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)piperidin-1-yl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 146175584
2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride
CID 138592110
(3S)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one;(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-[(3S,4R)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 157437183
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207527
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
3-[4-[(3R,4R)-3-fluoro-4-(3-fluoro-4-hydroxyphenyl)piperidin-1-yl]butyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 138572970
1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118207678
1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118207677

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one (CID 118217200) is (3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one is Cc1ccc([C@H]2CCN([C@H]3CCN(Cc4ccc(C)c(F)c4)C3=O)C[C@@H]2F)cc1.
What is the InChIKey of (3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one?
The InChIKey is WEYBNYOIBAZEON-PUHATCMVSA-N. The full InChI is InChI=1S/C24H28F2N2O/c1-16-3-7-19(8-4-16)20-9-11-27(15-22(20)26)23-10-12-28(24(23)29)14-18-6-5-17(2)21(25)13-18/h3-8,13,20,22-23H,9-12,14-15H2,1-2H3/t20-,22+,23+/m1/s1.
What are the key properties of (3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one?
(3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one has a molecular weight of 398.50 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3R,4R)-3-fluoro-4-(4-methylphenyl)piperidin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 118217200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).