3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoic acid;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[4-(3-methylphenyl)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C64H85F3N4O13 — CID 161440060

About 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoic acid;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[4-(3-methylphenyl)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoic acid;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[4-(3-methylphenyl)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 161440060) has the molecular formula C64H85F3N4O13 and a molecular weight of 1175.39 g/mol. Its IUPAC name is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoic acid;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[4-(3-methylphenyl)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoic acid;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[4-(3-methylphenyl)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 161440060
• Molecular Formula: C64H85F3N4O13
• Molecular Weight: 1175.39 g/mol
• Exact Mass: 1174.61
• IUPAC Name: 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoic acid;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[4-(3-methylphenyl)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
• SMILES: CCCCOCCOCCOCCOCCC(=O)O.CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCCC(=O)c3cccc(C)c3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C51H59F3N4O7.C13H26O6/c1-4-58(5-2)44-19-20-46(45(35-44)47-34-42(21-22-55-47)49(60)56-36-39-13-8-17-43(33-39)51(52,53)54)57-50(61)41-16-7-12-38(32-41)14-9-23-62-25-27-64-29-30-65-28-26-63-24-10-18-48(59)40-15-6-11-37(3)31-40;1-2-3-5-16-7-9-18-11-12-19-10-8-17-6-4-13(14)15/h6-8,11-13,15-17,19-22,31-35H,4-5,9-10,14,18,23-30,36H2,1-3H3,(H,56,60)(H,57,61);2-12H2,1H3,(H,14,15)
• InChIKey: VZDONYZSSQWECE-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 202.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 42
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.39
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoic acid;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[4-(3-methylphenyl)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoic acid;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[4-(3-methylphenyl)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 161440060) is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoic acid;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[4-(3-methylphenyl)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoic acid;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[4-(3-methylphenyl)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoic acid;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[4-(3-methylphenyl)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CCCCOCCOCCOCCOCCC(=O)O.CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCCC(=O)c3cccc(C)c3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.

What is the InChIKey of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoic acid;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[4-(3-methylphenyl)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is VZDONYZSSQWECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59F3N4O7.C13H26O6/c1-4-58(5-2)44-19-20-46(45(35-44)47-34-42(21-22-55-47)49(60)56-36-39-13-8-17-43(33-39)51(52,53)54)57-50(61)41-16-7-12-38(32-41)14-9-23-62-25-27-64-29-30-65-28-26-63-24-10-18-48(59)40-15-6-11-37(3)31-40;1-2-3-5-16-7-9-18-11-12-19-10-8-17-6-4-13(14)15/h6-8,11-13,15-17,19-22,31-35H,4-5,9-10,14,18,23-30,36H2,1-3H3,(H,56,60)(H,57,61);2-12H2,1H3,(H,14,15).

What are the key properties of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoic acid;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[4-(3-methylphenyl)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoic acid;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[4-(3-methylphenyl)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 1175.39 g/mol, XLogP of 11.09, 42 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoic acid;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[4-(3-methylphenyl)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 161440060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).