3-O-ethyl 5-O-(2-trimethylsilylethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

C29H32F3N3O4Si — CID 90707624

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

3-O-ethyl 5-O-(2-trimethylsilylethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 90707624) has the molecular formula C29H32F3N3O4Si and a molecular weight of 571.67 g/mol. Its IUPAC name is 3-O-ethyl 5-O-(2-trimethylsilylethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-(2-trimethylsilylethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 90707624
• Molecular Formula: C29H32F3N3O4Si
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.21
• IUPAC Name: 3-O-ethyl 5-O-(2-trimethylsilylethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: [H]/N=C1\C(C(=O)OCC)C(c2ccc(C#N)cc2)C(C(=O)OCC[Si](C)(C)C)=C(C)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H32F3N3O4Si/c1-6-38-28(37)25-24(20-12-10-19(17-33)11-13-20)23(27(36)39-14-15-40(3,4)5)18(2)35(26(25)34)22-9-7-8-21(16-22)29(30,31)32/h7-13,16,24-25,34H,6,14-15H2,1-5H3/b34-26+
• InChIKey: LOUJLMKLTCFVCQ-JJNGWGCYSA-N
• XLogP: 6.49
• TPSA: 103.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-(2-trimethylsilylethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-(2-trimethylsilylethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 90707624) is 3-O-ethyl 5-O-(2-trimethylsilylethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 3-O-ethyl 5-O-(2-trimethylsilylethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is [H]/N=C1\C(C(=O)OCC)C(c2ccc(C#N)cc2)C(C(=O)OCC[Si](C)(C)C)=C(C)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is LOUJLMKLTCFVCQ-JJNGWGCYSA-N. The full InChI is InChI=1S/C29H32F3N3O4Si/c1-6-38-28(37)25-24(20-12-10-19(17-33)11-13-20)23(27(36)39-14-15-40(3,4)5)18(2)35(26(25)34)22-9-7-8-21(16-22)29(30,31)32/h7-13,16,24-25,34H,6,14-15H2,1-5H3/b34-26+.

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

3-O-ethyl 5-O-(2-trimethylsilylethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 571.67 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-(2-trimethylsilylethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 90707624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).