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

C70H98F3N5O17S — CID 158173116

About 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]-3-oxopropyl]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-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]-3-oxopropyl]phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 158173116) has the molecular formula C70H98F3N5O17S and a molecular weight of 1370.63 g/mol. Its IUPAC name is 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]-3-oxopropyl]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-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]-3-oxopropyl]phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 158173116
• Molecular Formula: C70H98F3N5O17S
• Molecular Weight: 1370.63 g/mol
• Exact Mass: 1369.66
• IUPAC Name: 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]-3-oxopropyl]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(CCC(=O)N(CCOC)CCOCCOCCOCCOCCOCCOCCOC)cc3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C70H98F3N5O17S/c1-5-77(6-2)62-19-22-65(64(54-62)66-53-60(24-25-74-66)68(80)75-55-58-12-8-15-61(52-58)70(71,72)73)76-69(81)59-14-7-11-57(51-59)13-9-28-86-34-37-90-42-43-91-38-35-87-29-10-50-96(82,83)63-20-16-56(17-21-63)18-23-67(79)78(26-30-84-3)27-31-88-36-39-92-44-45-94-48-49-95-47-46-93-41-40-89-33-32-85-4/h7-8,11-12,14-17,19-22,24-25,51-54H,5-6,9-10,13,18,23,26-50,55H2,1-4H3,(H,75,80)(H,76,81)
• InChIKey: FXRSAVIXLHMSAY-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 239.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 54
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1370.63
LogP ≤ 5	8.81
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-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]-3-oxopropyl]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-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]-3-oxopropyl]phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 158173116) is 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]-3-oxopropyl]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-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]-3-oxopropyl]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-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]-3-oxopropyl]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(CCC(=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-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]-3-oxopropyl]phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is FXRSAVIXLHMSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H98F3N5O17S/c1-5-77(6-2)62-19-22-65(64(54-62)66-53-60(24-25-74-66)68(80)75-55-58-12-8-15-61(52-58)70(71,72)73)76-69(81)59-14-7-11-57(51-59)13-9-28-86-34-37-90-42-43-91-38-35-87-29-10-50-96(82,83)63-20-16-56(17-21-63)18-23-67(79)78(26-30-84-3)27-31-88-36-39-92-44-45-94-48-49-95-47-46-93-41-40-89-33-32-85-4/h7-8,11-12,14-17,19-22,24-25,51-54H,5-6,9-10,13,18,23,26-50,55H2,1-4H3,(H,75,80)(H,76,81).

What are the key properties of 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]-3-oxopropyl]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-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]-3-oxopropyl]phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 1370.63 g/mol, XLogP of 8.81, 54 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-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]-3-oxopropyl]phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 158173116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).