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

C24H28F2N2O — CID 118217223

IUPAC(3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC[C@@H](N3CC[C@@H](c4ccc(C)c(F)c4)[C@H](F)C3)C2=O)cc1
InChIInChI=1S/C24H28F2N2O/c1-16-3-6-18(7-4-16)14-28-12-10-23(24(28)29)27-11-9-20(22(26)15-27)19-8-5-17(2)21(25)13-19/h3-8,13,20,22-23H,9-12,14-15H2,1-2H3/t20-,22+,23+/m0/s1
InChIKeyIWUWCFZYGCAMKX-MDNUFGMLSA-N
MW398.50 g/mol
LogP4.37
Rot. Bonds4

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

(3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 118217223) has the molecular formula C24H28F2N2O and a molecular weight of 398.50 g/mol. Its IUPAC name is (3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID118217223
Molecular FormulaC24H28F2N2O
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC[C@@H](N3CC[C@@H](c4ccc(C)c(F)c4)[C@H](F)C3)C2=O)cc1
InChIInChI=1S/C24H28F2N2O/c1-16-3-6-18(7-4-16)14-28-12-10-23(24(28)29)27-11-9-20(22(26)15-27)19-8-5-17(2)21(25)13-19/h3-8,13,20,22-23H,9-12,14-15H2,1-2H3/t20-,22+,23+/m0/s1
InChIKeyIWUWCFZYGCAMKX-MDNUFGMLSA-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 (3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (CID 118217223) is (3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccc(CN2CC[C@@H](N3CC[C@@H](c4ccc(C)c(F)c4)[C@H](F)C3)C2=O)cc1.
What is the InChIKey of (3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is IWUWCFZYGCAMKX-MDNUFGMLSA-N. The full InChI is InChI=1S/C24H28F2N2O/c1-16-3-6-18(7-4-16)14-28-12-10-23(24(28)29)27-11-9-20(22(26)15-27)19-8-5-17(2)21(25)13-19/h3-8,13,20,22-23H,9-12,14-15H2,1-2H3/t20-,22+,23+/m0/s1.
What are the key properties of (3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
(3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]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 (3R)-3-[(3S,4S)-3-fluoro-4-(3-fluoro-4-methylphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 118217223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).