methyl 4-(2,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate

C32H39F2N3O4 — CID 10507220

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

methyl 4-(2,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate (PubChem CID 10507220) has the molecular formula C32H39F2N3O4 and a molecular weight of 567.68 g/mol. Its IUPAC name is methyl 4-(2,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• PubChem CID: 10507220
• Molecular Formula: C32H39F2N3O4
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.29
• IUPAC Name: methyl 4-(2,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)cc1F
• InChI: InChI=1S/C32H39F2N3O4/c1-22-28(30(38)40-3)29(26-14-13-25(33)21-27(26)34)37(23(2)35-22)18-10-6-9-17-36-19-15-32(16-20-36,31(39)41-4)24-11-7-5-8-12-24/h5,7-8,11-14,21,29H,6,9-10,15-20H2,1-4H3
• InChIKey: ZOBKHHUMXIJHCW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 71.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
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-(2,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate (CID 10507220) is methyl 4-(2,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-(2,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)cc1F.

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

The InChIKey is ZOBKHHUMXIJHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N3O4/c1-22-28(30(38)40-3)29(26-14-13-25(33)21-27(26)34)37(23(2)35-22)18-10-6-9-17-36-19-15-32(16-20-36,31(39)41-4)24-11-7-5-8-12-24/h5,7-8,11-14,21,29H,6,9-10,15-20H2,1-4H3.

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

methyl 4-(2,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate has a molecular weight of 567.68 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2,4-difluorophenyl)-3-[5-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10507220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).