(4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide

C29H31F3N4O2 — CID 10436842

About (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide

(4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide (PubChem CID 10436842) has the molecular formula C29H31F3N4O2 and a molecular weight of 524.59 g/mol. Its IUPAC name is (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide
• PubChem CID: 10436842
• Molecular Formula: C29H31F3N4O2
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.24
• IUPAC Name: (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide
• SMILES: CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
• InChI: InChI=1S/C29H31F3N4O2/c1-18-28(24(16-27(37)35(18)2)20-4-7-25(31)26(32)15-20)29(38)34-10-3-11-36-12-8-19(9-13-36)23-6-5-22(30)14-21(23)17-33/h4-7,14-15,19,24H,3,8-13,16H2,1-2H3,(H,34,38)/t24-/m1/s1
• InChIKey: DLMPCEBSXNLTAT-XMMPIXPASA-N
• XLogP: 4.58
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide?

The IUPAC name of (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide (CID 10436842) is (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide.

What is the SMILES notation for (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide?

The canonical SMILES for (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide is CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C.

What is the InChIKey of (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide?

The InChIKey is DLMPCEBSXNLTAT-XMMPIXPASA-N. The full InChI is InChI=1S/C29H31F3N4O2/c1-18-28(24(16-27(37)35(18)2)20-4-7-25(31)26(32)15-20)29(38)34-10-3-11-36-12-8-19(9-13-36)23-6-5-22(30)14-21(23)17-33/h4-7,14-15,19,24H,3,8-13,16H2,1-2H3,(H,34,38)/t24-/m1/s1.

What are the key properties of (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide?

(4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide has a molecular weight of 524.59 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 10436842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).