2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C35H36F3N3O5 — CID 171743358

About 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 171743358) has the molecular formula C35H36F3N3O5 and a molecular weight of 635.68 g/mol. Its IUPAC name is 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 171743358
• Molecular Formula: C35H36F3N3O5
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.26
• IUPAC Name: 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COc1cc(C(=O)O)cc2c1nc(CN1CCc3cc(C(F)(F)F)c(OCc4ccc(C5CC5)cc4)cc3[C@@H]1C)n2C[C@@H]1CCO1
• InChI: InChI=1S/C35H36F3N3O5/c1-20-27-16-30(46-19-21-3-5-22(6-4-21)23-7-8-23)28(35(36,37)38)13-24(27)9-11-40(20)18-32-39-33-29(41(32)17-26-10-12-45-26)14-25(34(42)43)15-31(33)44-2/h3-6,13-16,20,23,26H,7-12,17-19H2,1-2H3,(H,42,43)/t20-,26-/m0/s1
• InChIKey: HYZCVGRVTWRQRV-FNZWTVRRSA-N
• XLogP: 7.13
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 171743358) is 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is COc1cc(C(=O)O)cc2c1nc(CN1CCc3cc(C(F)(F)F)c(OCc4ccc(C5CC5)cc4)cc3[C@@H]1C)n2C[C@@H]1CCO1.

What is the InChIKey of 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is HYZCVGRVTWRQRV-FNZWTVRRSA-N. The full InChI is InChI=1S/C35H36F3N3O5/c1-20-27-16-30(46-19-21-3-5-22(6-4-21)23-7-8-23)28(35(36,37)38)13-24(27)9-11-40(20)18-32-39-33-29(41(32)17-26-10-12-45-26)14-25(34(42)43)15-31(33)44-2/h3-6,13-16,20,23,26H,7-12,17-19H2,1-2H3,(H,42,43)/t20-,26-/m0/s1.

What are the key properties of 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 635.68 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-7-[(4-cyclopropylphenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171743358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).