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

C34H39F2N5O5 — CID 57144469

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

methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-[4-(1-methylpyrrol-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 57144469) has the molecular formula C34H39F2N5O5 and a molecular weight of 635.71 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-[4-(1-methylpyrrol-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-[4-(1-methylpyrrol-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• PubChem CID: 57144469
• Molecular Formula: C34H39F2N5O5
• Molecular Weight: 635.71 g/mol
• Exact Mass: 635.29
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-[4-(1-methylpyrrol-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate
• SMILES: COCC1=NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)(c3cccn3C)CC2)C(c2ccc(F)c(F)c2)C1C(=O)OC
• InChI: InChI=1S/C34H39F2N5O5/c1-39-17-7-11-28(39)34(24-9-5-4-6-10-24)14-19-40(20-15-34)18-8-16-37-32(43)41-30(23-12-13-25(35)26(36)21-23)29(31(42)46-3)27(22-45-2)38-33(41)44/h4-7,9-13,17,21,29-30H,8,14-16,18-20,22H2,1-3H3,(H,37,43)
• InChIKey: XRJPFAXLUDPZSI-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 105.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.71
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
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-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-[4-(1-methylpyrrol-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-[4-(1-methylpyrrol-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate (CID 57144469) is methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-[4-(1-methylpyrrol-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-[4-(1-methylpyrrol-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate is COCC1=NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)(c3cccn3C)CC2)C(c2ccc(F)c(F)c2)C1C(=O)OC.

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

The InChIKey is XRJPFAXLUDPZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F2N5O5/c1-39-17-7-11-28(39)34(24-9-5-4-6-10-24)14-19-40(20-15-34)18-8-16-37-32(43)41-30(23-12-13-25(35)26(36)21-23)29(31(42)46-3)27(22-45-2)38-33(41)44/h4-7,9-13,17,21,29-30H,8,14-16,18-20,22H2,1-3H3,(H,37,43).

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

methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-[4-(1-methylpyrrol-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 635.71 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[3-[4-(1-methylpyrrol-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-2-oxo-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 57144469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).