[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(trifluoromethylamino)phenyl]methanone

C37H45F3N6O3 — CID 162547883

About [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(trifluoromethylamino)phenyl]methanone

[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(trifluoromethylamino)phenyl]methanone (PubChem CID 162547883) has the molecular formula C37H45F3N6O3 and a molecular weight of 678.80 g/mol. Its IUPAC name is [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(trifluoromethylamino)phenyl]methanone.

Molecular Properties

• Compound Name: [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(trifluoromethylamino)phenyl]methanone
• PubChem CID: 162547883
• Molecular Formula: C37H45F3N6O3
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.35
• IUPAC Name: [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(trifluoromethylamino)phenyl]methanone
• SMILES: CCOCCn1c(NC2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(NC(F)(F)F)ccc4OC)C3)CC2)nc2ccccc21
• InChI: InChI=1S/C37H45F3N6O3/c1-3-49-24-23-46-32-12-8-7-11-31(32)42-35(46)41-28-15-19-44(20-16-28)21-17-36(27-9-5-4-6-10-27)18-22-45(26-36)34(47)30-25-29(43-37(38,39)40)13-14-33(30)48-2/h4-14,25,28,43H,3,15-24,26H2,1-2H3,(H,41,42)
• InChIKey: VPDNXJBQXFZUDW-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 83.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.80
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(trifluoromethylamino)phenyl]methanone?

The IUPAC name of [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(trifluoromethylamino)phenyl]methanone (CID 162547883) is [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(trifluoromethylamino)phenyl]methanone.

What is the SMILES notation for [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(trifluoromethylamino)phenyl]methanone?

The canonical SMILES for [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(trifluoromethylamino)phenyl]methanone is CCOCCn1c(NC2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(NC(F)(F)F)ccc4OC)C3)CC2)nc2ccccc21.

What is the InChIKey of [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(trifluoromethylamino)phenyl]methanone?

The InChIKey is VPDNXJBQXFZUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3N6O3/c1-3-49-24-23-46-32-12-8-7-11-31(32)42-35(46)41-28-15-19-44(20-16-28)21-17-36(27-9-5-4-6-10-27)18-22-45(26-36)34(47)30-25-29(43-37(38,39)40)13-14-33(30)48-2/h4-14,25,28,43H,3,15-24,26H2,1-2H3,(H,41,42).

What are the key properties of [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(trifluoromethylamino)phenyl]methanone?

[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(trifluoromethylamino)phenyl]methanone has a molecular weight of 678.80 g/mol, XLogP of 6.76, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(trifluoromethylamino)phenyl]methanone is sourced from PubChem (CID 162547883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).