(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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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).