tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

C89H119F6N15O11Si2 — CID 159600863

About tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 159600863) has the molecular formula C89H119F6N15O11Si2 and a molecular weight of 1745.18 g/mol. Its IUPAC name is tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
• PubChem CID: 159600863
• Molecular Formula: C89H119F6N15O11Si2
• Molecular Weight: 1745.18 g/mol
• Exact Mass: 1743.87
• IUPAC Name: tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(N4CCC(F)(F)CC4)n(COCC[Si](C)(C)C)n3)cc2)cn1.CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(N4CCC(F)(F)CC4)nn3COCC[Si](C)(C)C)cc2)cn1.CC(C)(COc1ccc(-c2ccc(-c3nc(N4CCC(F)(F)CC4)n[nH]3)cc2)cn1)C(=O)O
• InChI: InChI=1S/2C33H47F2N5O4Si.C23H25F2N5O3/c1-31(2,3)44-29(41)32(4,5)22-43-27-14-13-26(21-36-27)24-9-11-25(12-10-24)28-37-30(39-17-15-33(34,35)16-18-39)38-40(28)23-42-19-20-45(6,7)8;1-31(2,3)44-29(41)32(4,5)22-43-27-14-13-26(21-36-27)24-9-11-25(12-10-24)28-37-30(39-17-15-33(34,35)16-18-39)40(38-28)23-42-19-20-45(6,7)8;1-22(2,20(31)32)14-33-18-8-7-17(13-26-18)15-3-5-16(6-4-15)19-27-21(29-28-19)30-11-9-23(24,25)10-12-30/h2*9-14,21H,15-20,22-23H2,1-8H3;3-8,13H,9-12,14H2,1-2H3,(H,31,32)(H,27,28,29)
• InChIKey: MLLPXMXTOFUPKV-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 287.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1745.18
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

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 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?

The IUPAC name of tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 159600863) is tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(N4CCC(F)(F)CC4)n(COCC[Si](C)(C)C)n3)cc2)cn1.CC(C)(C)OC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(N4CCC(F)(F)CC4)nn3COCC[Si](C)(C)C)cc2)cn1.CC(C)(COc1ccc(-c2ccc(-c3nc(N4CCC(F)(F)CC4)n[nH]3)cc2)cn1)C(=O)O.

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

The InChIKey is MLLPXMXTOFUPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H47F2N5O4Si.C23H25F2N5O3/c1-31(2,3)44-29(41)32(4,5)22-43-27-14-13-26(21-36-27)24-9-11-25(12-10-24)28-37-30(39-17-15-33(34,35)16-18-39)38-40(28)23-42-19-20-45(6,7)8;1-31(2,3)44-29(41)32(4,5)22-43-27-14-13-26(21-36-27)24-9-11-25(12-10-24)28-37-30(39-17-15-33(34,35)16-18-39)40(38-28)23-42-19-20-45(6,7)8;1-22(2,20(31)32)14-33-18-8-7-17(13-26-18)15-3-5-16(6-4-15)19-27-21(29-28-19)30-11-9-23(24,25)10-12-30/h2*9-14,21H,15-20,22-23H2,1-8H3;3-8,13H,9-12,14H2,1-2H3,(H,31,32)(H,27,28,29).

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

tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 1745.18 g/mol, XLogP of 18.86, 31 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;tert-butyl 3-[[5-[4-[5-(4,4-difluoropiperidin-1-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate;3-[[5-[4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 159600863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).