methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate

C26H28BF3N2O5 — CID 167438664

About methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate

methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate (PubChem CID 167438664) has the molecular formula C26H28BF3N2O5 and a molecular weight of 516.33 g/mol. Its IUPAC name is methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 167438664
• Molecular Formula: C26H28BF3N2O5
• Molecular Weight: 516.33 g/mol
• Exact Mass: 516.20
• IUPAC Name: methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(Cc3c(F)cc(B4OC(C)(C)C(C)(C)O4)c(F)c3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C26H28BF3N2O5/c1-25(2)26(3,4)37-27(36-25)17-12-18(28)16(22(29)23(17)30)11-21-31-19-7-6-14(24(33)34-5)10-20(19)32(21)13-15-8-9-35-15/h6-7,10,12,15H,8-9,11,13H2,1-5H3/t15-/m0/s1
• InChIKey: CGXJFQOSOIPQKA-HNNXBMFYSA-N
• XLogP: 3.92
• TPSA: 71.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.33
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate (CID 167438664) is methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3c(F)cc(B4OC(C)(C)C(C)(C)O4)c(F)c3F)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate?

The InChIKey is CGXJFQOSOIPQKA-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H28BF3N2O5/c1-25(2)26(3,4)37-27(36-25)17-12-18(28)16(22(29)23(17)30)11-21-31-19-7-6-14(24(33)34-5)10-20(19)32(21)13-15-8-9-35-15/h6-7,10,12,15H,8-9,11,13H2,1-5H3/t15-/m0/s1.

What are the key properties of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate?

methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate has a molecular weight of 516.33 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 167438664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).