1-[(2S,4R)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

C31H32F3N7O3 — CID 146492606

About 1-[(2S,4R)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

1-[(2S,4R)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 146492606) has the molecular formula C31H32F3N7O3 and a molecular weight of 607.64 g/mol. Its IUPAC name is 1-[(2S,4R)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,4R)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
• PubChem CID: 146492606
• Molecular Formula: C31H32F3N7O3
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.25
• IUPAC Name: 1-[(2S,4R)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
• SMILES: COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[C@@H](N(C)C)C[C@H]3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
• InChI: InChI=1S/C31H32F3N7O3/c1-39(2)19-11-12-40(27(42)17-41-25-15-20(43-3)9-10-23(25)38-30(41)31(32,33)34)26(14-19)28-35-16-24(36-28)21-13-18-7-5-6-8-22(18)37-29(21)44-4/h5-10,13,15-16,19,26H,11-12,14,17H2,1-4H3,(H,35,36)/t19-,26+/m1/s1
• InChIKey: LRCZHJRLYFLCFY-BCHFMIIMSA-N
• XLogP: 5.30
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

The IUPAC name of 1-[(2S,4R)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 146492606) is 1-[(2S,4R)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

What is the SMILES notation for 1-[(2S,4R)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

The canonical SMILES for 1-[(2S,4R)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[C@@H](N(C)C)C[C@H]3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1.

What is the InChIKey of 1-[(2S,4R)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

The InChIKey is LRCZHJRLYFLCFY-BCHFMIIMSA-N. The full InChI is InChI=1S/C31H32F3N7O3/c1-39(2)19-11-12-40(27(42)17-41-25-15-20(43-3)9-10-23(25)38-30(41)31(32,33)34)26(14-19)28-35-16-24(36-28)21-13-18-7-5-6-8-22(18)37-29(21)44-4/h5-10,13,15-16,19,26H,11-12,14,17H2,1-4H3,(H,35,36)/t19-,26+/m1/s1.

What are the key properties of 1-[(2S,4R)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?

1-[(2S,4R)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 607.64 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 146492606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).