2-[5-(ethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C60H83F3N6O15 — CID 87061081

About 2-[5-(ethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[5-(ethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 87061081) has the molecular formula C60H83F3N6O15 and a molecular weight of 1185.34 g/mol. Its IUPAC name is 2-[5-(ethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[5-(ethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 87061081
• Molecular Formula: C60H83F3N6O15
• Molecular Weight: 1185.34 g/mol
• Exact Mass: 1184.59
• IUPAC Name: 2-[5-(ethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
• SMILES: CCNc1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCC(=O)N3CCN(CCOCCOCCOCCOCCOCCOCCOC)C(=O)C3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C60H83F3N6O15/c1-3-64-52-12-13-54(53(44-52)55-43-50(14-16-65-55)58(72)66-45-48-8-5-11-51(42-48)60(61,62)63)67-59(73)49-10-4-7-47(41-49)9-6-20-75-25-28-79-33-34-80-29-26-76-21-15-56(70)69-18-17-68(57(71)46-69)19-22-77-27-30-81-35-36-83-39-40-84-38-37-82-32-31-78-24-23-74-2/h4-5,7-8,10-14,16,41-44,64H,3,6,9,15,17-40,45-46H2,1-2H3,(H,66,72)(H,67,73)
• InChIKey: DRBLAFKWGLSFMB-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 225.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 45
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.34
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(ethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of 2-[5-(ethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 87061081) is 2-[5-(ethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[5-(ethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for 2-[5-(ethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CCNc1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCC(=O)N3CCN(CCOCCOCCOCCOCCOCCOCCOC)C(=O)C3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.

What is the InChIKey of 2-[5-(ethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is DRBLAFKWGLSFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H83F3N6O15/c1-3-64-52-12-13-54(53(44-52)55-43-50(14-16-65-55)58(72)66-45-48-8-5-11-51(42-48)60(61,62)63)67-59(73)49-10-4-7-47(41-49)9-6-20-75-25-28-79-33-34-80-29-26-76-21-15-56(70)69-18-17-68(57(71)46-69)19-22-77-27-30-81-35-36-83-39-40-84-38-37-82-32-31-78-24-23-74-2/h4-5,7-8,10-14,16,41-44,64H,3,6,9,15,17-40,45-46H2,1-2H3,(H,66,72)(H,67,73).

What are the key properties of 2-[5-(ethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

2-[5-(ethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 1185.34 g/mol, XLogP of 6.19, 45 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(ethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 87061081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).