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

C31H37F2N3O5 — CID 10721751

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

methyl 4-(3,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10721751) has the molecular formula C31H37F2N3O5 and a molecular weight of 569.65 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 10721751
• Molecular Formula: C31H37F2N3O5
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.27
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)NC(=O)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C31H37F2N3O5/c1-21-26(28(37)40-2)27(22-12-13-24(32)25(33)20-22)36(30(39)34-21)17-9-5-8-16-35-18-14-31(15-19-35,29(38)41-3)23-10-6-4-7-11-23/h4,6-7,10-13,20,27H,5,8-9,14-19H2,1-3H3,(H,34,39)
• InChIKey: VKJWHZVTJUKYAU-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
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-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10721751) is methyl 4-(3,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1.

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

The InChIKey is VKJWHZVTJUKYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O5/c1-21-26(28(37)40-2)27(22-12-13-24(32)25(33)20-22)36(30(39)34-21)17-9-5-8-16-35-18-14-31(15-19-35,29(38)41-3)23-10-6-4-7-11-23/h4,6-7,10-13,20,27H,5,8-9,14-19H2,1-3H3,(H,34,39).

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

methyl 4-(3,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 569.65 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10721751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).