3-[2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsilyl]propyl 1-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate

C36H47BBrF4N3O6Si — CID 123942456

About 3-[2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsilyl]propyl 1-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate

3-[2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsilyl]propyl 1-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate (PubChem CID 123942456) has the molecular formula C36H47BBrF4N3O6Si and a molecular weight of 812.58 g/mol. Its IUPAC name is 3-[2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsilyl]propyl 1-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: 3-[2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsilyl]propyl 1-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
• PubChem CID: 123942456
• Molecular Formula: C36H47BBrF4N3O6Si
• Molecular Weight: 812.58 g/mol
• Exact Mass: 811.24
• IUPAC Name: 3-[2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsilyl]propyl 1-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
• SMILES: Cc1cc(OCC2(C(=O)OCCC[Si](C)(C)CCOCn3cc(C(F)(F)F)nc3-c3ccc(Br)cc3F)CCC2)ncc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C36H47BBrF4N3O6Si/c1-24-18-30(43-20-27(24)37-50-33(2,3)34(4,5)51-37)49-22-35(12-8-13-35)32(46)48-14-9-16-52(6,7)17-15-47-23-45-21-29(36(40,41)42)44-31(45)26-11-10-25(38)19-28(26)39/h10-11,18-21H,8-9,12-17,22-23H2,1-7H3
• InChIKey: YAQIUYXWXMYNJB-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 93.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.58
LogP ≤ 5	8.34
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 3-[2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsilyl]propyl 1-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?

The IUPAC name of 3-[2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsilyl]propyl 1-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate (CID 123942456) is 3-[2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsilyl]propyl 1-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate.

What is the SMILES notation for 3-[2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsilyl]propyl 1-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?

The canonical SMILES for 3-[2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsilyl]propyl 1-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate is Cc1cc(OCC2(C(=O)OCCC[Si](C)(C)CCOCn3cc(C(F)(F)F)nc3-c3ccc(Br)cc3F)CCC2)ncc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 3-[2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsilyl]propyl 1-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?

The InChIKey is YAQIUYXWXMYNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47BBrF4N3O6Si/c1-24-18-30(43-20-27(24)37-50-33(2,3)34(4,5)51-37)49-22-35(12-8-13-35)32(46)48-14-9-16-52(6,7)17-15-47-23-45-21-29(36(40,41)42)44-31(45)26-11-10-25(38)19-28(26)39/h10-11,18-21H,8-9,12-17,22-23H2,1-7H3.

What are the key properties of 3-[2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsilyl]propyl 1-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?

3-[2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsilyl]propyl 1-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate has a molecular weight of 812.58 g/mol, XLogP of 8.34, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsilyl]propyl 1-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 123942456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).