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

C36H41F2N3O2 — CID 10841070

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

methyl 4-(3,4-difluorophenyl)-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate (PubChem CID 10841070) has the molecular formula C36H41F2N3O2 and a molecular weight of 585.74 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• PubChem CID: 10841070
• Molecular Formula: C36H41F2N3O2
• Molecular Weight: 585.74 g/mol
• Exact Mass: 585.32
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C36H41F2N3O2/c1-26-33(35(42)43-3)34(28-17-18-31(37)32(38)25-28)41(27(2)39-26)22-12-6-11-21-40-23-19-36(20-24-40,29-13-7-4-8-14-29)30-15-9-5-10-16-30/h4-5,7-10,13-18,25,34H,6,11-12,19-24H2,1-3H3
• InChIKey: QMEPUSMYDLGAOV-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.74
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(4,4-diphenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate (CID 10841070) is methyl 4-(3,4-difluorophenyl)-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1.

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

The InChIKey is QMEPUSMYDLGAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F2N3O2/c1-26-33(35(42)43-3)34(28-17-18-31(37)32(38)25-28)41(27(2)39-26)22-12-6-11-21-40-23-19-36(20-24-40,29-13-7-4-8-14-29)30-15-9-5-10-16-30/h4-5,7-10,13-18,25,34H,6,11-12,19-24H2,1-3H3.

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

methyl 4-(3,4-difluorophenyl)-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate has a molecular weight of 585.74 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10841070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).