N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[(E)-N-[[(2Z,4E)-5-cyano-3-fluoro-2-methylhepta-2,4,6-trienoxy]methyl]-C-methylcarbonimidoyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide

C39H55F4N7O7 — CID 178135208

About N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[(E)-N-[[(2Z,4E)-5-cyano-3-fluoro-2-methylhepta-2,4,6-trienoxy]methyl]-C-methylcarbonimidoyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide

N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[(E)-N-[[(2Z,4E)-5-cyano-3-fluoro-2-methylhepta-2,4,6-trienoxy]methyl]-C-methylcarbonimidoyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide (PubChem CID 178135208) has the molecular formula C39H55F4N7O7 and a molecular weight of 809.90 g/mol. Its IUPAC name is N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[(E)-N-[[(2Z,4E)-5-cyano-3-fluoro-2-methylhepta-2,4,6-trienoxy]methyl]-C-methylcarbonimidoyl]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-[(E)-N-[[(2Z,4E)-5-cyano-3-fluoro-2-methylhepta-2,4,6-trienoxy]methyl]-C-methylcarbonimidoyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide
• PubChem CID: 178135208
• Molecular Formula: C39H55F4N7O7
• Molecular Weight: 809.90 g/mol
• Exact Mass: 809.41
• IUPAC Name: N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[(E)-N-[[(2Z,4E)-5-cyano-3-fluoro-2-methylhepta-2,4,6-trienoxy]methyl]-C-methylcarbonimidoyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide
• SMILES: C=C/C(C#N)=C\C(F)=C(/C)COC/N=C(\C)C1CCN(Cc2nc3ccc(C(=O)NCCOCCOCCOCCOCCN)cc3n2CCOC(F)(F)F)CC1
• InChI: InChI=1S/C39H55F4N7O7/c1-4-31(25-45)23-34(40)29(2)27-56-28-47-30(3)32-7-11-49(12-8-32)26-37-48-35-6-5-33(24-36(35)50(37)13-16-57-39(41,42)43)38(51)46-10-15-53-18-20-55-22-21-54-19-17-52-14-9-44/h4-6,23-24,32H,1,7-22,26-28,44H2,2-3H3,(H,46,51)/b31-23+,34-29-,47-30+
• InChIKey: LNHKUDZQKNGGHH-DZGOLYSXSA-N
• XLogP: 4.85
• TPSA: 167.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.90
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[(E)-N-[[(2Z,4E)-5-cyano-3-fluoro-2-methylhepta-2,4,6-trienoxy]methyl]-C-methylcarbonimidoyl]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-[(E)-N-[[(2Z,4E)-5-cyano-3-fluoro-2-methylhepta-2,4,6-trienoxy]methyl]-C-methylcarbonimidoyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide (CID 178135208) is N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[(E)-N-[[(2Z,4E)-5-cyano-3-fluoro-2-methylhepta-2,4,6-trienoxy]methyl]-C-methylcarbonimidoyl]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-[(E)-N-[[(2Z,4E)-5-cyano-3-fluoro-2-methylhepta-2,4,6-trienoxy]methyl]-C-methylcarbonimidoyl]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-[(E)-N-[[(2Z,4E)-5-cyano-3-fluoro-2-methylhepta-2,4,6-trienoxy]methyl]-C-methylcarbonimidoyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide is C=C/C(C#N)=C\C(F)=C(/C)COC/N=C(\C)C1CCN(Cc2nc3ccc(C(=O)NCCOCCOCCOCCOCCN)cc3n2CCOC(F)(F)F)CC1.

What is the InChIKey of N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[(E)-N-[[(2Z,4E)-5-cyano-3-fluoro-2-methylhepta-2,4,6-trienoxy]methyl]-C-methylcarbonimidoyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide?

The InChIKey is LNHKUDZQKNGGHH-DZGOLYSXSA-N. The full InChI is InChI=1S/C39H55F4N7O7/c1-4-31(25-45)23-34(40)29(2)27-56-28-47-30(3)32-7-11-49(12-8-32)26-37-48-35-6-5-33(24-36(35)50(37)13-16-57-39(41,42)43)38(51)46-10-15-53-18-20-55-22-21-54-19-17-52-14-9-44/h4-6,23-24,32H,1,7-22,26-28,44H2,2-3H3,(H,46,51)/b31-23+,34-29-,47-30+.

What are the key properties of N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[(E)-N-[[(2Z,4E)-5-cyano-3-fluoro-2-methylhepta-2,4,6-trienoxy]methyl]-C-methylcarbonimidoyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide?

N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[(E)-N-[[(2Z,4E)-5-cyano-3-fluoro-2-methylhepta-2,4,6-trienoxy]methyl]-C-methylcarbonimidoyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide has a molecular weight of 809.90 g/mol, XLogP of 4.85, 27 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-[(E)-N-[[(2Z,4E)-5-cyano-3-fluoro-2-methylhepta-2,4,6-trienoxy]methyl]-C-methylcarbonimidoyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 178135208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).