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

C29H33F3N4O3 — CID 10792591

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

(4R)-3-acetyl-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide (PubChem CID 10792591) has the molecular formula C29H33F3N4O3 and a molecular weight of 542.60 g/mol. Its IUPAC name is (4R)-3-acetyl-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-acetyl-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide
• PubChem CID: 10792591
• Molecular Formula: C29H33F3N4O3
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.25
• IUPAC Name: (4R)-3-acetyl-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide
• SMILES: CC(=O)N1C(=O)N(C)C(C)=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1
• InChI: InChI=1S/C29H33F3N4O3/c1-18-26(27(22-7-10-24(31)25(32)17-22)36(19(2)37)29(39)34(18)3)28(38)33-13-4-14-35-15-11-21(12-16-35)20-5-8-23(30)9-6-20/h5-10,17,21,27H,4,11-16H2,1-3H3,(H,33,38)/t27-/m1/s1
• InChIKey: JLIUDRVXSXMEGO-HHHXNRCGSA-N
• XLogP: 4.72
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	4.72
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)-3-acetyl-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide?

The IUPAC name of (4R)-3-acetyl-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide (CID 10792591) is (4R)-3-acetyl-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide.

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

The canonical SMILES for (4R)-3-acetyl-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide is CC(=O)N1C(=O)N(C)C(C)=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1.

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

The InChIKey is JLIUDRVXSXMEGO-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33F3N4O3/c1-18-26(27(22-7-10-24(31)25(32)17-22)36(19(2)37)29(39)34(18)3)28(38)33-13-4-14-35-15-11-21(12-16-35)20-5-8-23(30)9-6-20/h5-10,17,21,27H,4,11-16H2,1-3H3,(H,33,38)/t27-/m1/s1.

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

(4R)-3-acetyl-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide has a molecular weight of 542.60 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-acetyl-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-1,6-dimethyl-2-oxo-4H-pyrimidine-5-carboxamide is sourced from PubChem (CID 10792591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).