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

C27H36F3N5O5Si — CID 123283965

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

methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate (PubChem CID 123283965) has the molecular formula C27H36F3N5O5Si and a molecular weight of 595.70 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

• Compound Name: methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate
• PubChem CID: 123283965
• Molecular Formula: C27H36F3N5O5Si
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.24
• IUPAC Name: methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate
• SMILES: COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)cn2)cn1
• InChI: InChI=1S/C27H36F3N5O5Si/c1-18-12-22(39-15-26(2,3)24(36)37-4)32-14-20(18)21-9-8-19(13-31-21)23-33-25(40-16-27(28,29)30)35(34-23)17-38-10-11-41(5,6)7/h8-9,12-14H,10-11,15-17H2,1-7H3
• InChIKey: NQUWWLVORWHXIT-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 110.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[5-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate?

The IUPAC name of methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate (CID 123283965) is methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate.

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

The canonical SMILES for methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)cn2)cn1.

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

The InChIKey is NQUWWLVORWHXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5O5Si/c1-18-12-22(39-15-26(2,3)24(36)37-4)32-14-20(18)21-9-8-19(13-31-21)23-33-25(40-16-27(28,29)30)35(34-23)17-38-10-11-41(5,6)7/h8-9,12-14H,10-11,15-17H2,1-7H3.

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

methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 595.70 g/mol, XLogP of 5.54, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 123283965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).