methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[7-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzimidazole-5-carboxylate

C31H30F3N3O5 — CID 167432089

About methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[7-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzimidazole-5-carboxylate

methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[7-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 167432089) has the molecular formula C31H30F3N3O5 and a molecular weight of 581.59 g/mol. Its IUPAC name is methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[7-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[7-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 167432089
• Molecular Formula: C31H30F3N3O5
• Molecular Weight: 581.59 g/mol
• Exact Mass: 581.21
• IUPAC Name: methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[7-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCc4ccc(OCc5ccccc5OC(F)(F)F)cc4C3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C31H30F3N3O5/c1-39-30(38)21-7-9-26-27(15-21)37(17-25-11-13-40-25)29(35-26)18-36-12-10-20-6-8-24(14-23(20)16-36)41-19-22-4-2-3-5-28(22)42-31(32,33)34/h2-9,14-15,25H,10-13,16-19H2,1H3/t25-/m0/s1
• InChIKey: SABJMLGNQZTEPN-VWLOTQADSA-N
• XLogP: 5.65
• TPSA: 75.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.59
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[7-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[7-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzimidazole-5-carboxylate (CID 167432089) is methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[7-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[7-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[7-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCc4ccc(OCc5ccccc5OC(F)(F)F)cc4C3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[7-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is SABJMLGNQZTEPN-VWLOTQADSA-N. The full InChI is InChI=1S/C31H30F3N3O5/c1-39-30(38)21-7-9-26-27(15-21)37(17-25-11-13-40-25)29(35-26)18-36-12-10-20-6-8-24(14-23(20)16-36)41-19-22-4-2-3-5-28(22)42-31(32,33)34/h2-9,14-15,25H,10-13,16-19H2,1H3/t25-/m0/s1.

What are the key properties of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[7-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[7-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 581.59 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[7-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 167432089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).