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

C38H45F2N3O2 — CID 10031709

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

methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate (PubChem CID 10031709) has the molecular formula C38H45F2N3O2 and a molecular weight of 613.79 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 10031709
• Molecular Formula: C38H45F2N3O2
• Molecular Weight: 613.79 g/mol
• Exact Mass: 613.35
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccc(C)cc3)(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C38H45F2N3O2/c1-26-13-16-31(17-14-26)38(32-12-8-7-11-27(32)2)19-23-42(24-20-38)21-9-6-10-22-43-29(4)41-28(3)35(37(44)45-5)36(43)30-15-18-33(39)34(40)25-30/h7-8,11-18,25,36H,6,9-10,19-24H2,1-5H3
• InChIKey: JICRZQUVMVWMQI-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.79
LogP ≤ 5	8.06
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)-2,6-dimethyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate (CID 10031709) is methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccc(C)cc3)(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1.

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

The InChIKey is JICRZQUVMVWMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F2N3O2/c1-26-13-16-31(17-14-26)38(32-12-8-7-11-27(32)2)19-23-42(24-20-38)21-9-6-10-22-43-29(4)41-28(3)35(37(44)45-5)36(43)30-15-18-33(39)34(40)25-30/h7-8,11-18,25,36H,6,9-10,19-24H2,1-5H3.

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

methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 613.79 g/mol, XLogP of 8.06, 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)-2,6-dimethyl-3-[5-[4-(2-methylphenyl)-4-(4-methylphenyl)piperidin-1-yl]pentyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10031709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).