3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

C49H56F8N8O9Si — CID 159551055

About 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 159551055) has the molecular formula C49H56F8N8O9Si and a molecular weight of 1081.10 g/mol. Its IUPAC name is 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
• PubChem CID: 159551055
• Molecular Formula: C49H56F8N8O9Si
• Molecular Weight: 1081.10 g/mol
• Exact Mass: 1080.38
• IUPAC Name: 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)c(F)c2)cn1.Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OCC(F)(F)F)n[nH]2)c(F)c1
• InChI: InChI=1S/C28H36F4N4O5Si.C21H20F4N4O4/c1-18-12-23(40-15-27(2,3)25(37)38-4)33-14-21(18)19-8-9-20(22(29)13-19)24-34-26(41-16-28(30,31)32)36(35-24)17-39-10-11-42(5,6)7;1-11-6-16(32-9-20(2,3)18(30)31)26-8-14(11)12-4-5-13(15(22)7-12)17-27-19(29-28-17)33-10-21(23,24)25/h8-9,12-14H,10-11,15-17H2,1-7H3;4-8H,9-10H2,1-3H3,(H,30,31)(H,27,28,29)
• InChIKey: MFJWBBPZKFFBJV-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 207.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.10
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

The IUPAC name of 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 159551055) is 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

What is the SMILES notation for 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

The canonical SMILES for 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)c(F)c2)cn1.Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OCC(F)(F)F)n[nH]2)c(F)c1.

What is the InChIKey of 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

The InChIKey is MFJWBBPZKFFBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F4N4O5Si.C21H20F4N4O4/c1-18-12-23(40-15-27(2,3)25(37)38-4)33-14-21(18)19-8-9-20(22(29)13-19)24-34-26(41-16-28(30,31)32)36(35-24)17-39-10-11-42(5,6)7;1-11-6-16(32-9-20(2,3)18(30)31)26-8-14(11)12-4-5-13(15(22)7-12)17-27-19(29-28-17)33-10-21(23,24)25/h8-9,12-14H,10-11,15-17H2,1-7H3;4-8H,9-10H2,1-3H3,(H,30,31)(H,27,28,29).

What are the key properties of 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 1081.10 g/mol, XLogP of 10.70, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3-fluoro-4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 3-[[5-[3-fluoro-4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 159551055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).