Tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 3-hydroxy-2,2-dimethylpropanoate;4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol;4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol

C₁₀₇H₁₄₂F₁₂N₁₆O₁₅Si₄ — CID 158880694

About Tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 3-hydroxy-2,2-dimethylpropanoate;4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol;4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol

Tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 3-hydroxy-2,2-dimethylpropanoate;4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol;4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol (PubChem CID 158880694) has the molecular formula C₁₀₇H₁₄₂F₁₂N₁₆O₁₅Si₄ and a molecular weight of 2232.73 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 3-hydroxy-2,2-dimethylpropanoate;4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol;4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol.

Molecular Properties

• Compound Name: Tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 3-hydroxy-2,2-dimethylpropanoate;4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol;4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol
• PubChem CID: 158880694
• Molecular Formula: C₁₀₇H₁₄₂F₁₂N₁₆O₁₅Si₄
• Molecular Weight: 2232.73 g/mol
• Exact Mass: 2230.97
• IUPAC Name: tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 3-hydroxy-2,2-dimethylpropanoate;4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol;4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol
• SMILES: CC(C)(C)OC(=O)C(C)(C)CO.CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)n(COCC[Si](C)(C)C)n3)cn2)cc1.CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)cn2)cc1.C[Si](C)(C)CCOCn1nc(-c2ccc(-c3ccc(O)cc3)nc2)nc1C(F)(F)F.C[Si](C)(C)CCOCn1nc(C(F)(F)F)nc1-c1ccc(-c2ccc(O)cc2)nc1
• InChI: InChI=1S/2C29H39F3N4O4Si.2C20H23F3N4O2Si.C9H18O3/c1-27(2,3)40-26(37)28(4,5)18-39-22-12-9-20(10-13-22)23-14-11-21(17-33-23)24-34-25(29(30,31)32)35-36(24)19-38-15-16-41(6,7)8;1-27(2,3)40-26(37)28(4,5)18-39-22-12-9-20(10-13-22)23-14-11-21(17-33-23)24-34-25(29(30,31)32)36(35-24)19-38-15-16-41(6,7)8;1-30(2,3)11-10-29-13-27-18(25-19(26-27)20(21,22)23)15-6-9-17(24-12-15)14-4-7-16(28)8-5-14;1-30(2,3)11-10-29-13-27-19(20(21,22)23)25-18(26-27)15-6-9-17(24-12-15)14-4-7-16(28)8-5-14;1-8(2,3)12-7(11)9(4,5)6-10/h2*9-14,17H,15-16,18-19H2,1-8H3;2*4-9,12,28H,10-11,13H2,1-3H3;10H,6H2,1-5H3
• InChIKey: JCZMISPDFHIJJD-UHFFFAOYSA-N
• XLogP: 25.60
• TPSA: 369.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 38
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2232.73
LogP ≤ 5	25.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 3-hydroxy-2,2-dimethylpropanoate;4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol;4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol?

The IUPAC name of Tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 3-hydroxy-2,2-dimethylpropanoate;4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol;4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol (CID 158880694) is tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 3-hydroxy-2,2-dimethylpropanoate;4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol;4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol.

What is the SMILES notation for Tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 3-hydroxy-2,2-dimethylpropanoate;4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol;4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol?

The canonical SMILES for Tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 3-hydroxy-2,2-dimethylpropanoate;4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol;4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol is CC(C)(C)OC(=O)C(C)(C)CO.CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)n(COCC[Si](C)(C)C)n3)cn2)cc1.CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)cn2)cc1.C[Si](C)(C)CCOCn1nc(-c2ccc(-c3ccc(O)cc3)nc2)nc1C(F)(F)F.C[Si](C)(C)CCOCn1nc(C(F)(F)F)nc1-c1ccc(-c2ccc(O)cc2)nc1.

What is the InChIKey of Tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 3-hydroxy-2,2-dimethylpropanoate;4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol;4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol?

The InChIKey is JCZMISPDFHIJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H39F3N4O4Si.2C20H23F3N4O2Si.C9H18O3/c1-27(2,3)40-26(37)28(4,5)18-39-22-12-9-20(10-13-22)23-14-11-21(17-33-23)24-34-25(29(30,31)32)35-36(24)19-38-15-16-41(6,7)8;1-27(2,3)40-26(37)28(4,5)18-39-22-12-9-20(10-13-22)23-14-11-21(17-33-23)24-34-25(29(30,31)32)36(35-24)19-38-15-16-41(6,7)8;1-30(2,3)11-10-29-13-27-18(25-19(26-27)20(21,22)23)15-6-9-17(24-12-15)14-4-7-16(28)8-5-14;1-30(2,3)11-10-29-13-27-19(20(21,22)23)25-18(26-27)15-6-9-17(24-12-15)14-4-7-16(28)8-5-14;1-8(2,3)12-7(11)9(4,5)6-10/h2*9-14,17H,15-16,18-19H2,1-8H3;2*4-9,12,28H,10-11,13H2,1-3H3;10H,6H2,1-5H3.

What are the key properties of Tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 3-hydroxy-2,2-dimethylpropanoate;4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol;4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol?

Tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 3-hydroxy-2,2-dimethylpropanoate;4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol;4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol has a molecular weight of 2232.73 g/mol, XLogP of 25.60, 38 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]propanoate;tert-butyl 3-hydroxy-2,2-dimethylpropanoate;4-[5-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol;4-[5-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenol is sourced from PubChem (CID 158880694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158880694 — identifiers, structure, computed properties (public domain)

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