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

C33H47F2N5O4Si — CID 123398959

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)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 123398959) has the molecular formula C33H47F2N5O4Si and a molecular weight of 643.85 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.

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
• PubChem CID: 123398959
• Molecular Formula: C33H47F2N5O4Si
• Molecular Weight: 643.85 g/mol
• Exact Mass: 643.34
• 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
• 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
• InChI: InChI=1S/C33H47F2N5O4Si/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)40(38-28)23-42-19-20-45(6,7)8/h9-14,21H,15-20,22-23H2,1-8H3
• InChIKey: KICJLQMAPBSMRL-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 91.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.85
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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?

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 (CID 123398959) 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.

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?

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 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.

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?

The InChIKey is KICJLQMAPBSMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47F2N5O4Si/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)40(38-28)23-42-19-20-45(6,7)8/h9-14,21H,15-20,22-23H2,1-8H3.

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)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 643.85 g/mol, XLogP of 7.30, 12 rotatable bonds, 0 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 123398959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).