3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate

C32H26F3NO4 — CID 54003625

About 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54003625) has the molecular formula C32H26F3NO4 and a molecular weight of 545.56 g/mol. Its IUPAC name is 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54003625
• Molecular Formula: C32H26F3NO4
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.18
• IUPAC Name: 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccc(C(F)(F)F)cc2)C1C#Cc1ccccc1
• InChI: InChI=1S/C32H26F3NO4/c1-3-39-30(37)27-21(2)36-29(24-12-8-5-9-13-24)28(26(27)19-16-22-10-6-4-7-11-22)31(38)40-20-23-14-17-25(18-15-23)32(33,34)35/h4-15,17-18,26-27H,3,20H2,1-2H3
• InChIKey: KNIIPGQEYPSXBP-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54003625) is 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccc(C(F)(F)F)cc2)C1C#Cc1ccccc1.

What is the InChIKey of 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is KNIIPGQEYPSXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3NO4/c1-3-39-30(37)27-21(2)36-29(24-12-8-5-9-13-24)28(26(27)19-16-22-10-6-4-7-11-22)31(38)40-20-23-14-17-25(18-15-23)32(33,34)35/h4-15,17-18,26-27H,3,20H2,1-2H3.

What are the key properties of 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate?

3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 545.56 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-[[4-(trifluoromethyl)phenyl]methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54003625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).