2,2-dimethyl-3-[[4-methyl-5-[5-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid;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

C47H56F6N10O9Si — CID 158826219

About 2,2-dimethyl-3-[[4-methyl-5-[5-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid;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

2,2-dimethyl-3-[[4-methyl-5-[5-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid;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 158826219) has the molecular formula C47H56F6N10O9Si and a molecular weight of 1047.10 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-methyl-5-[5-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid;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: 2,2-dimethyl-3-[[4-methyl-5-[5-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid;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: 158826219
• Molecular Formula: C47H56F6N10O9Si
• Molecular Weight: 1047.10 g/mol
• Exact Mass: 1046.39
• IUPAC Name: 2,2-dimethyl-3-[[4-methyl-5-[5-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid;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.Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OCC(F)(F)F)n[nH]2)cn1
• InChI: InChI=1S/C27H36F3N5O5Si.C20H20F3N5O4/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;1-11-6-15(31-9-19(2,3)17(29)30)25-8-13(11)14-5-4-12(7-24-14)16-26-18(28-27-16)32-10-20(21,22)23/h8-9,12-14H,10-11,15-17H2,1-7H3;4-8H,9-10H2,1-3H3,(H,29,30)(H,26,27,28)
• InChIKey: IWMJKECQYQMFEH-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 233.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.10
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 2,2-dimethyl-3-[[4-methyl-5-[5-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid;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 2,2-dimethyl-3-[[4-methyl-5-[5-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid;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 158826219) is 2,2-dimethyl-3-[[4-methyl-5-[5-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid;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 2,2-dimethyl-3-[[4-methyl-5-[5-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid;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 2,2-dimethyl-3-[[4-methyl-5-[5-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid;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.Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OCC(F)(F)F)n[nH]2)cn1.

What is the InChIKey of 2,2-dimethyl-3-[[4-methyl-5-[5-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid;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 IWMJKECQYQMFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5O5Si.C20H20F3N5O4/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;1-11-6-15(31-9-19(2,3)17(29)30)25-8-13(11)14-5-4-12(7-24-14)16-26-18(28-27-16)32-10-20(21,22)23/h8-9,12-14H,10-11,15-17H2,1-7H3;4-8H,9-10H2,1-3H3,(H,29,30)(H,26,27,28).

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

2,2-dimethyl-3-[[4-methyl-5-[5-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid;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 1047.10 g/mol, XLogP of 9.21, 21 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[[4-methyl-5-[5-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid;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 158826219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).