2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)carbamoyl]phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C68H94F3N5O17S — CID 158599662

About 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)carbamoyl]phenyl]sulfonylpropoxy]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-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)carbamoyl]phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 158599662) has the molecular formula C68H94F3N5O17S and a molecular weight of 1342.58 g/mol. Its IUPAC name is 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)carbamoyl]phenyl]sulfonylpropoxy]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-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)carbamoyl]phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 158599662
• Molecular Formula: C68H94F3N5O17S
• Molecular Weight: 1342.58 g/mol
• Exact Mass: 1341.63
• IUPAC Name: 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)carbamoyl]phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
• SMILES: CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCCS(=O)(=O)c3ccc(C(=O)N(CCOC)CCOCCOCCOCCOCCOCCOCCOC)cc3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C68H94F3N5O17S/c1-5-75(6-2)60-18-21-63(62(52-60)64-51-58(22-23-72-64)65(77)73-53-55-12-8-15-59(50-55)68(69,70)71)74-66(78)57-14-7-11-54(49-57)13-9-26-84-32-35-88-40-41-89-36-33-85-27-10-48-94(80,81)61-19-16-56(17-20-61)67(79)76(24-28-82-3)25-29-86-34-37-90-42-43-92-46-47-93-45-44-91-39-38-87-31-30-83-4/h7-8,11-12,14-23,49-52H,5-6,9-10,13,24-48,53H2,1-4H3,(H,73,77)(H,74,78)
• InChIKey: HVMBARBFNWUJKY-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 239.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 52
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1342.58
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)carbamoyl]phenyl]sulfonylpropoxy]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-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)carbamoyl]phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 158599662) is 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)carbamoyl]phenyl]sulfonylpropoxy]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-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)carbamoyl]phenyl]sulfonylpropoxy]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-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)carbamoyl]phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCCS(=O)(=O)c3ccc(C(=O)N(CCOC)CCOCCOCCOCCOCCOCCOCCOC)cc3)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-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)carbamoyl]phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is HVMBARBFNWUJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H94F3N5O17S/c1-5-75(6-2)60-18-21-63(62(52-60)64-51-58(22-23-72-64)65(77)73-53-55-12-8-15-59(50-55)68(69,70)71)74-66(78)57-14-7-11-54(49-57)13-9-26-84-32-35-88-40-41-89-36-33-85-27-10-48-94(80,81)61-19-16-56(17-20-61)67(79)76(24-28-82-3)25-29-86-34-37-90-42-43-92-46-47-93-45-44-91-39-38-87-31-30-83-4/h7-8,11-12,14-23,49-52H,5-6,9-10,13,24-48,53H2,1-4H3,(H,73,77)(H,74,78).

What are the key properties of 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)carbamoyl]phenyl]sulfonylpropoxy]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-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)carbamoyl]phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 1342.58 g/mol, XLogP of 8.49, 52 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)carbamoyl]phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 158599662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).