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

C34H36F3N7O4 — CID 146449402

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

1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 146449402) has the molecular formula C34H36F3N7O4 and a molecular weight of 663.70 g/mol. Its IUPAC name is 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
• PubChem CID: 146449402
• Molecular Formula: C34H36F3N7O4
• Molecular Weight: 663.70 g/mol
• Exact Mass: 663.28
• IUPAC Name: 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
• SMILES: COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[C@H](NCC4CCOC4)C[C@H]3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
• InChI: InChI=1S/C34H36F3N7O4/c1-46-23-7-8-26-28(15-23)44(33(42-26)34(35,36)37)18-30(45)43-11-9-22(38-16-20-10-12-48-19-20)14-29(43)31-39-17-27(40-31)24-13-21-5-3-4-6-25(21)41-32(24)47-2/h3-8,13,15,17,20,22,29,38H,9-12,14,16,18-19H2,1-2H3,(H,39,40)/t20?,22-,29-/m0/s1
• InChIKey: ABVZQYUHUMTRLM-GMLCIZHSSA-N
• XLogP: 5.37
• TPSA: 119.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.70
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 146449402) is 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

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

The canonical SMILES for 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CC[C@H](NCC4CCOC4)C[C@H]3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1.

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

The InChIKey is ABVZQYUHUMTRLM-GMLCIZHSSA-N. The full InChI is InChI=1S/C34H36F3N7O4/c1-46-23-7-8-26-28(15-23)44(33(42-26)34(35,36)37)18-30(45)43-11-9-22(38-16-20-10-12-48-19-20)14-29(43)31-39-17-27(40-31)24-13-21-5-3-4-6-25(21)41-32(24)47-2/h3-8,13,15,17,20,22,29,38H,9-12,14,16,18-19H2,1-2H3,(H,39,40)/t20?,22-,29-/m0/s1.

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

1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 663.70 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethylamino)piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 146449402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).