N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide

C40H49F4N7O7 — CID 178135574

About N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide

N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide (PubChem CID 178135574) has the molecular formula C40H49F4N7O7 and a molecular weight of 815.87 g/mol. Its IUPAC name is N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide
• PubChem CID: 178135574
• Molecular Formula: C40H49F4N7O7
• Molecular Weight: 815.87 g/mol
• Exact Mass: 815.36
• IUPAC Name: N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide
• SMILES: N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)NCCOCCOCCOCCOCCN)cc5n4CCOC(F)(F)F)CC3)n2)c(F)c1
• InChI: InChI=1S/C40H49F4N7O7/c41-33-24-29(26-46)4-5-32(33)28-57-38-3-1-2-34(49-38)30-8-12-50(13-9-30)27-37-48-35-7-6-31(25-36(35)51(37)14-17-58-40(42,43)44)39(52)47-11-16-54-19-21-56-23-22-55-20-18-53-15-10-45/h1-7,24-25,30H,8-23,27-28,45H2,(H,47,52)
• InChIKey: SCSBDHMQJNZZKW-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 168.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.87
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide?

The IUPAC name of N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide (CID 178135574) is N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide.

What is the SMILES notation for N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide?

The canonical SMILES for N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide is N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)NCCOCCOCCOCCOCCN)cc5n4CCOC(F)(F)F)CC3)n2)c(F)c1.

What is the InChIKey of N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide?

The InChIKey is SCSBDHMQJNZZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F4N7O7/c41-33-24-29(26-46)4-5-32(33)28-57-38-3-1-2-34(49-38)30-8-12-50(13-9-30)27-37-48-35-7-6-31(25-36(35)51(37)14-17-58-40(42,43)44)39(52)47-11-16-54-19-21-56-23-22-55-20-18-53-15-10-45/h1-7,24-25,30H,8-23,27-28,45H2,(H,47,52).

What are the key properties of N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide?

N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide has a molecular weight of 815.87 g/mol, XLogP of 4.69, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 178135574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).