2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C47H59F3N6O7 — CID 66587703

About 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 66587703) has the molecular formula C47H59F3N6O7 and a molecular weight of 877.02 g/mol. Its IUPAC name is 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 66587703
• Molecular Formula: C47H59F3N6O7
• Molecular Weight: 877.02 g/mol
• Exact Mass: 876.44
• IUPAC Name: 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
• SMILES: CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCC(=O)N3CCNCC3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C47H59F3N6O7/c1-3-55(4-2)40-13-14-42(41(33-40)43-32-38(15-17-52-43)45(58)53-34-36-9-6-12-39(31-36)47(48,49)50)54-46(59)37-11-5-8-35(30-37)10-7-22-60-24-26-62-28-29-63-27-25-61-23-16-44(57)56-20-18-51-19-21-56/h5-6,8-9,11-15,17,30-33,51H,3-4,7,10,16,18-29,34H2,1-2H3,(H,53,58)(H,54,59)
• InChIKey: KRUWIQQOPUNCOM-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 143.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.02
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 66587703) is 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCC(=O)N3CCNCC3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.

What is the InChIKey of 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is KRUWIQQOPUNCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59F3N6O7/c1-3-55(4-2)40-13-14-42(41(33-40)43-32-38(15-17-52-43)45(58)53-34-36-9-6-12-39(31-36)47(48,49)50)54-46(59)37-11-5-8-35(30-37)10-7-22-60-24-26-62-28-29-63-27-25-61-23-16-44(57)56-20-18-51-19-21-56/h5-6,8-9,11-15,17,30-33,51H,3-4,7,10,16,18-29,34H2,1-2H3,(H,53,58)(H,54,59).

What are the key properties of 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 877.02 g/mol, XLogP of 6.62, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 66587703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).