5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

C33H25F6NO4 — CID 10699015

About 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10699015) has the molecular formula C33H25F6NO4 and a molecular weight of 613.55 g/mol. Its IUPAC name is 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 10699015
• Molecular Formula: C33H25F6NO4
• Molecular Weight: 613.55 g/mol
• Exact Mass: 613.17
• IUPAC Name: 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C#Cc1ccccc1
• InChI: InChI=1S/C33H25F6NO4/c1-3-43-30(41)27-20(2)40-29(23-12-8-5-9-13-23)28(26(27)15-14-21-10-6-4-7-11-21)31(42)44-19-22-16-24(32(34,35)36)18-25(17-22)33(37,38)39/h4-13,16-18,26,40H,3,19H2,1-2H3
• InChIKey: KQEUHKGQLMWNEQ-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.55
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
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 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10699015) is 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C#Cc1ccccc1.

What is the InChIKey of 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is KQEUHKGQLMWNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F6NO4/c1-3-43-30(41)27-20(2)40-29(23-12-8-5-9-13-23)28(26(27)15-14-21-10-6-4-7-11-21)31(42)44-19-22-16-24(32(34,35)36)18-25(17-22)33(37,38)39/h4-13,16-18,26,40H,3,19H2,1-2H3.

What are the key properties of 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 613.55 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10699015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).