methyl 4-(3,4-difluorophenyl)-3-[3-(4-methoxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C29H34F2N4O5 — CID 10626610

About methyl 4-(3,4-difluorophenyl)-3-[3-(4-methoxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[3-(4-methoxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10626610) has the molecular formula C29H34F2N4O5 and a molecular weight of 556.61 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[3-(4-methoxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-3-[3-(4-methoxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 10626610
• Molecular Formula: C29H34F2N4O5
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.25
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-3-[3-(4-methoxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C29H34F2N4O5/c1-19-24(26(36)39-2)25(20-10-11-22(30)23(31)18-20)35(28(38)33-19)27(37)32-14-7-15-34-16-12-29(40-3,13-17-34)21-8-5-4-6-9-21/h4-6,8-11,18,25H,7,12-17H2,1-3H3,(H,32,37)(H,33,38)
• InChIKey: FUAZJQZXKXKCSP-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[3-(4-methoxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[3-(4-methoxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10626610) is methyl 4-(3,4-difluorophenyl)-3-[3-(4-methoxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-[3-(4-methoxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[3-(4-methoxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-[3-(4-methoxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is FUAZJQZXKXKCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O5/c1-19-24(26(36)39-2)25(20-10-11-22(30)23(31)18-20)35(28(38)33-19)27(37)32-14-7-15-34-16-12-29(40-3,13-17-34)21-8-5-4-6-9-21/h4-6,8-11,18,25H,7,12-17H2,1-3H3,(H,32,37)(H,33,38).

What are the key properties of methyl 4-(3,4-difluorophenyl)-3-[3-(4-methoxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(3,4-difluorophenyl)-3-[3-(4-methoxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 556.61 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-3-[3-(4-methoxy-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10626610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).