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

C27H33F3N2O2 — CID 138572970

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

3-[4-[(3R,4R)-3-fluoro-4-(3-fluoro-4-hydroxyphenyl)piperidin-1-yl]butyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 138572970) has the molecular formula C27H33F3N2O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-[4-[(3R,4R)-3-fluoro-4-(3-fluoro-4-hydroxyphenyl)piperidin-1-yl]butyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[(3R,4R)-3-fluoro-4-(3-fluoro-4-hydroxyphenyl)piperidin-1-yl]butyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
• PubChem CID: 138572970
• Molecular Formula: C27H33F3N2O2
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.25
• IUPAC Name: 3-[4-[(3R,4R)-3-fluoro-4-(3-fluoro-4-hydroxyphenyl)piperidin-1-yl]butyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
• SMILES: Cc1ccc(CN2CCC(CCCCN3CC[C@H](c4ccc(O)c(F)c4)[C@@H](F)C3)C2=O)cc1F
• InChI: InChI=1S/C27H33F3N2O2/c1-18-5-6-19(14-23(18)28)16-32-13-9-20(27(32)34)4-2-3-11-31-12-10-22(25(30)17-31)21-7-8-26(33)24(29)15-21/h5-8,14-15,20,22,25,33H,2-4,9-13,16-17H2,1H3/t20?,22-,25+/m1/s1
• InChIKey: QZOCXGLRRXSCJQ-IEWINTMZSA-N
• XLogP: 5.33
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R,4R)-3-fluoro-4-(3-fluoro-4-hydroxyphenyl)piperidin-1-yl]butyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one?

The IUPAC name of 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) is 3-[4-[(3R,4R)-3-fluoro-4-(3-fluoro-4-hydroxyphenyl)piperidin-1-yl]butyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one.

What is the SMILES notation for 3-[4-[(3R,4R)-3-fluoro-4-(3-fluoro-4-hydroxyphenyl)piperidin-1-yl]butyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one?

The canonical SMILES for 3-[4-[(3R,4R)-3-fluoro-4-(3-fluoro-4-hydroxyphenyl)piperidin-1-yl]butyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccc(CN2CCC(CCCCN3CC[C@H](c4ccc(O)c(F)c4)[C@@H](F)C3)C2=O)cc1F.

What is the InChIKey of 3-[4-[(3R,4R)-3-fluoro-4-(3-fluoro-4-hydroxyphenyl)piperidin-1-yl]butyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one?

The InChIKey is QZOCXGLRRXSCJQ-IEWINTMZSA-N. The full InChI is InChI=1S/C27H33F3N2O2/c1-18-5-6-19(14-23(18)28)16-32-13-9-20(27(32)34)4-2-3-11-31-12-10-22(25(30)17-31)21-7-8-26(33)24(29)15-21/h5-8,14-15,20,22,25,33H,2-4,9-13,16-17H2,1H3/t20?,22-,25+/m1/s1.

What are the key properties of 3-[4-[(3R,4R)-3-fluoro-4-(3-fluoro-4-hydroxyphenyl)piperidin-1-yl]butyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one?

3-[4-[(3R,4R)-3-fluoro-4-(3-fluoro-4-hydroxyphenyl)piperidin-1-yl]butyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 474.57 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3R,4R)-3-fluoro-4-(3-fluoro-4-hydroxyphenyl)piperidin-1-yl]butyl]-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 138572970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).