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

C30H35FN4O6 — CID 10531022

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

methyl 4-(3-fluorophenyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10531022) has the molecular formula C30H35FN4O6 and a molecular weight of 566.63 g/mol. Its IUPAC name is methyl 4-(3-fluorophenyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3-fluorophenyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 10531022
• Molecular Formula: C30H35FN4O6
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.25
• IUPAC Name: methyl 4-(3-fluorophenyl)-3-[3-(4-methoxycarbonyl-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(C(=O)OC)(c3ccccc3)CC2)C1c1cccc(F)c1
• InChI: InChI=1S/C30H35FN4O6/c1-20-24(26(36)40-2)25(21-9-7-12-23(31)19-21)35(29(39)33-20)28(38)32-15-8-16-34-17-13-30(14-18-34,27(37)41-3)22-10-5-4-6-11-22/h4-7,9-12,19,25H,8,13-18H2,1-3H3,(H,32,38)(H,33,39)
• InChIKey: RFEHYTXXQXNSOO-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-fluorophenyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3-fluorophenyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 10531022) is methyl 4-(3-fluorophenyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-(3-fluorophenyl)-3-[3-(4-methoxycarbonyl-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(C(=O)OC)(c3ccccc3)CC2)C1c1cccc(F)c1.

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

The InChIKey is RFEHYTXXQXNSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O6/c1-20-24(26(36)40-2)25(21-9-7-12-23(31)19-21)35(29(39)33-20)28(38)32-15-8-16-34-17-13-30(14-18-34,27(37)41-3)22-10-5-4-6-11-22/h4-7,9-12,19,25H,8,13-18H2,1-3H3,(H,32,38)(H,33,39).

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

methyl 4-(3-fluorophenyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 566.63 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3-fluorophenyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10531022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).