2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C47H61F3N4O10 — CID 66587717

IUPAC2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCOCC(CO)(CO)CO)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C47H61F3N4O10/c1-3-54(4-2)40-13-14-42(41(29-40)43-28-38(15-16-51-43)44(58)52-30-36-9-6-12-39(27-36)47(48,49)50)53-45(59)37-11-5-8-35(26-37)10-7-17-60-18-19-61-20-21-62-22-23-63-24-25-64-34-46(31-55,32-56)33-57/h5-6,8-9,11-16,26-29,55-57H,3-4,7,10,17-25,30-34H2,1-2H3,(H,52,58)(H,53,59)
InChIKeyIAHXTHLDWYWTTP-UHFFFAOYSA-N
MW899.02 g/mol
LogP5.77
Rot. Bonds30

About 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 66587717) has the molecular formula C47H61F3N4O10 and a molecular weight of 899.02 g/mol. Its IUPAC name is 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID66587717
Molecular FormulaC47H61F3N4O10
Molecular Weight899.02 g/mol
Exact Mass898.43
IUPAC Name2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCOCC(CO)(CO)CO)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C47H61F3N4O10/c1-3-54(4-2)40-13-14-42(41(29-40)43-28-38(15-16-51-43)44(58)52-30-36-9-6-12-39(27-36)47(48,49)50)53-45(59)37-11-5-8-35(26-37)10-7-17-60-18-19-61-20-21-62-22-23-63-24-25-64-34-46(31-55,32-56)33-57/h5-6,8-9,11-16,26-29,55-57H,3-4,7,10,17-25,30-34H2,1-2H3,(H,52,58)(H,53,59)
InChIKeyIAHXTHLDWYWTTP-UHFFFAOYSA-N
XLogP5.77
TPSA181.17 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.02
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]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-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 66587717) is 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]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-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]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-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCOCC(CO)(CO)CO)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-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is IAHXTHLDWYWTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61F3N4O10/c1-3-54(4-2)40-13-14-42(41(29-40)43-28-38(15-16-51-43)44(58)52-30-36-9-6-12-39(27-36)47(48,49)50)53-45(59)37-11-5-8-35(26-37)10-7-17-60-18-19-61-20-21-62-22-23-63-24-25-64-34-46(31-55,32-56)33-57/h5-6,8-9,11-16,26-29,55-57H,3-4,7,10,17-25,30-34H2,1-2H3,(H,52,58)(H,53,59).
What are the key properties of 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 899.02 g/mol, XLogP of 5.77, 30 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 66587717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).