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

C25H32F3N5O4Si — CID 123638300

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

methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate (PubChem CID 123638300) has the molecular formula C25H32F3N5O4Si and a molecular weight of 551.64 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[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-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
• PubChem CID: 123638300
• Molecular Formula: C25H32F3N5O4Si
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.22
• IUPAC Name: methyl 2,2-dimethyl-3-[[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)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)nc2)cn1
• InChI: InChI=1S/C25H32F3N5O4Si/c1-24(2,23(34)35-3)15-37-20-10-8-18(14-30-20)17-7-9-19(29-13-17)21-31-22(25(26,27)28)32-33(21)16-36-11-12-38(4,5)6/h7-10,13-14H,11-12,15-16H2,1-6H3
• InChIKey: AXDCQCROGQLQOZ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 101.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	5.31
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-[[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-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate (CID 123638300) is methyl 2,2-dimethyl-3-[[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-[[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-[[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)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)nc2)cn1.

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

The InChIKey is AXDCQCROGQLQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O4Si/c1-24(2,23(34)35-3)15-37-20-10-8-18(14-30-20)17-7-9-19(29-13-17)21-31-22(25(26,27)28)32-33(21)16-36-11-12-38(4,5)6/h7-10,13-14H,11-12,15-16H2,1-6H3.

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

methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 551.64 g/mol, XLogP of 5.31, 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-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 123638300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).