methyl 3-[[5-[3-fluoro-4-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

C32H38F2N4O5Si — CID 123710295

About methyl 3-[[5-[3-fluoro-4-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

methyl 3-[[5-[3-fluoro-4-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 123710295) has the molecular formula C32H38F2N4O5Si and a molecular weight of 624.76 g/mol. Its IUPAC name is methyl 3-[[5-[3-fluoro-4-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[3-fluoro-4-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
• PubChem CID: 123710295
• Molecular Formula: C32H38F2N4O5Si
• Molecular Weight: 624.76 g/mol
• Exact Mass: 624.26
• IUPAC Name: methyl 3-[[5-[3-fluoro-4-[5-(4-fluorophenoxy)-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(Oc4ccc(F)cc4)n(COCC[Si](C)(C)C)n3)c(F)c2)cn1
• InChI: InChI=1S/C32H38F2N4O5Si/c1-21-16-28(42-19-32(2,3)30(39)40-4)35-18-26(21)22-8-13-25(27(34)17-22)29-36-31(43-24-11-9-23(33)10-12-24)38(37-29)20-41-14-15-44(5,6)7/h8-13,16-18H,14-15,19-20H2,1-7H3
• InChIKey: JJKNXIIOIPJQGB-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 97.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.76
LogP ≤ 5	7.28
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 methyl 3-[[5-[3-fluoro-4-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-[[5-[3-fluoro-4-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 123710295) is methyl 3-[[5-[3-fluoro-4-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

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

The canonical SMILES for methyl 3-[[5-[3-fluoro-4-[5-(4-fluorophenoxy)-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(Oc4ccc(F)cc4)n(COCC[Si](C)(C)C)n3)c(F)c2)cn1.

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

The InChIKey is JJKNXIIOIPJQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N4O5Si/c1-21-16-28(42-19-32(2,3)30(39)40-4)35-18-26(21)22-8-13-25(27(34)17-22)29-36-31(43-24-11-9-23(33)10-12-24)38(37-29)20-41-14-15-44(5,6)7/h8-13,16-18H,14-15,19-20H2,1-7H3.

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

methyl 3-[[5-[3-fluoro-4-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 624.76 g/mol, XLogP of 7.28, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[3-fluoro-4-[5-(4-fluorophenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 123710295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).