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

C42H52F3N5O6 — CID 66587995

IUPAC2-[2-[[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCN)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C42H52F3N5O6/c1-3-50(4-2)36-13-14-38(37(29-36)39-28-34(15-17-47-39)40(51)48-30-32-9-6-12-35(27-32)42(43,44)45)49-41(52)33-11-5-8-31(26-33)10-7-18-53-20-22-55-24-25-56-23-21-54-19-16-46/h5-6,8-9,11-15,17,26-29H,3-4,7,10,16,18-25,30,46H2,1-2H3,(H,48,51)(H,49,52)
InChIKeyXCFISRYYIXUSDR-UHFFFAOYSA-N
MW779.90 g/mol
LogP6.75
Rot. Bonds24

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

2-[2-[[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 66587995) has the molecular formula C42H52F3N5O6 and a molecular weight of 779.90 g/mol. Its IUPAC name is 2-[2-[[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID66587995
Molecular FormulaC42H52F3N5O6
Molecular Weight779.90 g/mol
Exact Mass779.39
IUPAC Name2-[2-[[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCN)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C42H52F3N5O6/c1-3-50(4-2)36-13-14-38(37(29-36)39-28-34(15-17-47-39)40(51)48-30-32-9-6-12-35(27-32)42(43,44)45)49-41(52)33-11-5-8-31(26-33)10-7-18-53-20-22-55-24-25-56-23-21-54-19-16-46/h5-6,8-9,11-15,17,26-29H,3-4,7,10,16,18-25,30,46H2,1-2H3,(H,48,51)(H,49,52)
InChIKeyXCFISRYYIXUSDR-UHFFFAOYSA-N
XLogP6.75
TPSA137.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.90
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[2-[[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 66587995) is 2-[2-[[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-[[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-[[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2cccc(CCCOCCOCCOCCOCCN)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 2-[2-[[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is XCFISRYYIXUSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52F3N5O6/c1-3-50(4-2)36-13-14-38(37(29-36)39-28-34(15-17-47-39)40(51)48-30-32-9-6-12-35(27-32)42(43,44)45)49-41(52)33-11-5-8-31(26-33)10-7-18-53-20-22-55-24-25-56-23-21-54-19-16-46/h5-6,8-9,11-15,17,26-29H,3-4,7,10,16,18-25,30,46H2,1-2H3,(H,48,51)(H,49,52).
What are the key properties of 2-[2-[[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[2-[[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 779.90 g/mol, XLogP of 6.75, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 66587995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).