N-[3-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide

C29H31F3N2O3S — CID 67105443

About N-[3-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide

N-[3-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide (PubChem CID 67105443) has the molecular formula C29H31F3N2O3S and a molecular weight of 544.64 g/mol. Its IUPAC name is N-[3-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide
• PubChem CID: 67105443
• Molecular Formula: C29H31F3N2O3S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.20
• IUPAC Name: N-[3-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide
• SMILES: C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)CC1=O
• InChI: InChI=1S/C29H31F3N2O3S/c1-20(21-4-6-22(7-5-21)26-13-12-25(31)18-27(26)32)34-17-15-29(19-28(34)35,14-3-16-33-38(2,36)37)23-8-10-24(30)11-9-23/h4-13,18,20,33H,3,14-17,19H2,1-2H3/t20-,29+/m0/s1
• InChIKey: CUERRRNCPDXOAZ-AFJIDDCJSA-N
• XLogP: 5.72
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	5.72
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 N-[3-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide?

The IUPAC name of N-[3-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide (CID 67105443) is N-[3-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide.

What is the SMILES notation for N-[3-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide?

The canonical SMILES for N-[3-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)CC1=O.

What is the InChIKey of N-[3-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide?

The InChIKey is CUERRRNCPDXOAZ-AFJIDDCJSA-N. The full InChI is InChI=1S/C29H31F3N2O3S/c1-20(21-4-6-22(7-5-21)26-13-12-25(31)18-27(26)32)34-17-15-29(19-28(34)35,14-3-16-33-38(2,36)37)23-8-10-24(30)11-9-23/h4-13,18,20,33H,3,14-17,19H2,1-2H3/t20-,29+/m0/s1.

What are the key properties of N-[3-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide?

N-[3-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide has a molecular weight of 544.64 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide is sourced from PubChem (CID 67105443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).