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

C31H28ClF4N3O4 — CID 171743123

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

2-[[(1S)-7-[(2-chlorophenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 171743123) has the molecular formula C31H28ClF4N3O4 and a molecular weight of 618.03 g/mol. Its IUPAC name is 2-[[(1S)-7-[(2-chlorophenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-7-[(2-chlorophenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 171743123
• Molecular Formula: C31H28ClF4N3O4
• Molecular Weight: 618.03 g/mol
• Exact Mass: 617.17
• IUPAC Name: 2-[[(1S)-7-[(2-chlorophenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: C[C@H]1c2cc(OCc3ccccc3Cl)c(C(F)(F)F)cc2CCN1Cc1nc2c(F)cc(C(=O)O)cc2n1C[C@@H]1CCO1
• InChI: InChI=1S/C31H28ClF4N3O4/c1-17-22-13-27(43-16-19-4-2-3-5-24(19)32)23(31(34,35)36)10-18(22)6-8-38(17)15-28-37-29-25(33)11-20(30(40)41)12-26(29)39(28)14-21-7-9-42-21/h2-5,10-13,17,21H,6-9,14-16H2,1H3,(H,40,41)/t17-,21-/m0/s1
• InChIKey: DYLKIUYSKKQZOK-UWJYYQICSA-N
• XLogP: 7.03
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.03
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(1S)-7-[(2-chlorophenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 171743123) is 2-[[(1S)-7-[(2-chlorophenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[(1S)-7-[(2-chlorophenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C[C@H]1c2cc(OCc3ccccc3Cl)c(C(F)(F)F)cc2CCN1Cc1nc2c(F)cc(C(=O)O)cc2n1C[C@@H]1CCO1.

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

The InChIKey is DYLKIUYSKKQZOK-UWJYYQICSA-N. The full InChI is InChI=1S/C31H28ClF4N3O4/c1-17-22-13-27(43-16-19-4-2-3-5-24(19)32)23(31(34,35)36)10-18(22)6-8-38(17)15-28-37-29-25(33)11-20(30(40)41)12-26(29)39(28)14-21-7-9-42-21/h2-5,10-13,17,21H,6-9,14-16H2,1H3,(H,40,41)/t17-,21-/m0/s1.

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

2-[[(1S)-7-[(2-chlorophenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 618.03 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-7-[(2-chlorophenyl)methoxy]-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171743123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).