tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid

C77H95F9N12O11Si2 — CID 159750595

About tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid

tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid (PubChem CID 159750595) has the molecular formula C77H95F9N12O11Si2 and a molecular weight of 1591.83 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid
• PubChem CID: 159750595
• Molecular Formula: C77H95F9N12O11Si2
• Molecular Weight: 1591.83 g/mol
• Exact Mass: 1590.66
• IUPAC Name: tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid
• SMILES: CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1.CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)cc2)cn1.CC(C)(COc1ccc(-c2ccc(-c3n[nH]c(C(F)(F)F)n3)cc2)cn1)C(=O)O
• InChI: InChI=1S/2C29H39F3N4O4Si.C19H17F3N4O3/c1-27(2,3)40-26(37)28(4,5)18-39-23-14-13-22(17-33-23)20-9-11-21(12-10-20)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)18-39-23-14-13-22(17-33-23)20-9-11-21(12-10-20)24-34-25(29(30,31)32)36(35-24)19-38-15-16-41(6,7)8;1-18(2,17(27)28)10-29-14-8-7-13(9-23-14)11-3-5-12(6-4-11)15-24-16(26-25-15)19(20,21)22/h2*9-14,17H,15-16,18-19H2,1-8H3;3-9H,10H2,1-2H3,(H,27,28)(H,24,25,26)
• InChIKey: NDPHNXZGHPKHIK-UHFFFAOYSA-N
• XLogP: 18.21
• TPSA: 277.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.83
LogP ≤ 5	18.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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 tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?

The IUPAC name of tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid (CID 159750595) is tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid.

What is the SMILES notation for tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?

The canonical SMILES for tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid is CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1.CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)cc2)cn1.CC(C)(COc1ccc(-c2ccc(-c3n[nH]c(C(F)(F)F)n3)cc2)cn1)C(=O)O.

What is the InChIKey of tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?

The InChIKey is NDPHNXZGHPKHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H39F3N4O4Si.C19H17F3N4O3/c1-27(2,3)40-26(37)28(4,5)18-39-23-14-13-22(17-33-23)20-9-11-21(12-10-20)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)18-39-23-14-13-22(17-33-23)20-9-11-21(12-10-20)24-34-25(29(30,31)32)36(35-24)19-38-15-16-41(6,7)8;1-18(2,17(27)28)10-29-14-8-7-13(9-23-14)11-3-5-12(6-4-11)15-24-16(26-25-15)19(20,21)22/h2*9-14,17H,15-16,18-19H2,1-8H3;3-9H,10H2,1-2H3,(H,27,28)(H,24,25,26).

What are the key properties of tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid?

tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid has a molecular weight of 1591.83 g/mol, XLogP of 18.21, 28 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;tert-butyl 2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;2,2-dimethyl-3-[[5-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 159750595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).