methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate

C26H34F3N5O4Si — CID 123313377

About methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate

methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate (PubChem CID 123313377) has the molecular formula C26H34F3N5O4Si and a molecular weight of 565.67 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

• Compound Name: methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
• PubChem CID: 123313377
• Molecular Formula: C26H34F3N5O4Si
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.23
• IUPAC Name: methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
• SMILES: COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)nc2)cn1
• InChI: InChI=1S/C26H34F3N5O4Si/c1-17-12-21(38-15-25(2,3)24(35)36-4)31-14-19(17)18-8-9-20(30-13-18)22-32-23(26(27,28)29)33-34(22)16-37-10-11-39(5,6)7/h8-9,12-14H,10-11,15-16H2,1-7H3
• InChIKey: NUZBPSWQLRAFKR-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 101.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?

The IUPAC name of methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate (CID 123313377) is methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate.

What is the SMILES notation for methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?

The canonical SMILES for methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)nc2)cn1.

What is the InChIKey of methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?

The InChIKey is NUZBPSWQLRAFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O4Si/c1-17-12-21(38-15-25(2,3)24(35)36-4)31-14-19(17)18-8-9-20(30-13-18)22-32-23(26(27,28)29)33-34(22)16-37-10-11-39(5,6)7/h8-9,12-14H,10-11,15-16H2,1-7H3.

What are the key properties of methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?

methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 565.67 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 123313377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).