methyl 2-[[4-[[6-[[2-fluoro-4-(2-trimethylsilylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C36H41FN4O5Si — CID 175522716

About methyl 2-[[4-[[6-[[2-fluoro-4-(2-trimethylsilylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[[6-[[2-fluoro-4-(2-trimethylsilylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 175522716) has the molecular formula C36H41FN4O5Si and a molecular weight of 656.83 g/mol. Its IUPAC name is methyl 2-[[4-[[6-[[2-fluoro-4-(2-trimethylsilylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[6-[[2-fluoro-4-(2-trimethylsilylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 175522716
• Molecular Formula: C36H41FN4O5Si
• Molecular Weight: 656.83 g/mol
• Exact Mass: 656.28
• IUPAC Name: methyl 2-[[4-[[6-[[2-fluoro-4-(2-trimethylsilylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(Oc4cccc(COc5ccc(C#C[Si](C)(C)C)cc5F)n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C36H41FN4O5Si/c1-43-36(42)26-9-10-31-32(21-26)41(22-29-14-18-44-29)34(39-31)23-40-16-12-28(13-17-40)46-35-7-5-6-27(38-35)24-45-33-11-8-25(20-30(33)37)15-19-47(2,3)4/h5-11,20-21,28-29H,12-14,16-18,22-24H2,1-4H3
• InChIKey: OGPRCNMIIWCOGJ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 87.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.83
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[6-[[2-fluoro-4-(2-trimethylsilylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[[6-[[2-fluoro-4-(2-trimethylsilylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 175522716) is methyl 2-[[4-[[6-[[2-fluoro-4-(2-trimethylsilylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[[6-[[2-fluoro-4-(2-trimethylsilylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[[6-[[2-fluoro-4-(2-trimethylsilylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(Oc4cccc(COc5ccc(C#C[Si](C)(C)C)cc5F)n4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[[6-[[2-fluoro-4-(2-trimethylsilylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is OGPRCNMIIWCOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN4O5Si/c1-43-36(42)26-9-10-31-32(21-26)41(22-29-14-18-44-29)34(39-31)23-40-16-12-28(13-17-40)46-35-7-5-6-27(38-35)24-45-33-11-8-25(20-30(33)37)15-19-47(2,3)4/h5-11,20-21,28-29H,12-14,16-18,22-24H2,1-4H3.

What are the key properties of methyl 2-[[4-[[6-[[2-fluoro-4-(2-trimethylsilylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[[4-[[6-[[2-fluoro-4-(2-trimethylsilylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 656.83 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[6-[[2-fluoro-4-(2-trimethylsilylethynyl)phenoxy]methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 175522716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).