5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide

C30H37BrN2O2 — CID 21289460

IUPAC5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide
SMILESCc1c(Br)c(=O)c(C(=O)Nc2c(C(C)C)cccc2C(C)C)c(C)n1CCCCc1ccccc1
InChIInChI=1S/C30H37BrN2O2/c1-19(2)24-16-12-17-25(20(3)4)28(24)32-30(35)26-21(5)33(22(6)27(31)29(26)34)18-11-10-15-23-13-8-7-9-14-23/h7-9,12-14,16-17,19-20H,10-11,15,18H2,1-6H3,(H,32,35)
InChIKeyNNDFPKYXRSWWCY-UHFFFAOYSA-N
MW537.54 g/mol
LogP7.75
Rot. Bonds9

About 5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide

5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide (PubChem CID 21289460) has the molecular formula C30H37BrN2O2 and a molecular weight of 537.54 g/mol. Its IUPAC name is 5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide
PubChem CID21289460
Molecular FormulaC30H37BrN2O2
Molecular Weight537.54 g/mol
Exact Mass536.20
IUPAC Name5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide
SMILESCc1c(Br)c(=O)c(C(=O)Nc2c(C(C)C)cccc2C(C)C)c(C)n1CCCCc1ccccc1
InChIInChI=1S/C30H37BrN2O2/c1-19(2)24-16-12-17-25(20(3)4)28(24)32-30(35)26-21(5)33(22(6)27(31)29(26)34)18-11-10-15-23-13-8-7-9-14-23/h7-9,12-14,16-17,19-20H,10-11,15,18H2,1-6H3,(H,32,35)
InChIKeyNNDFPKYXRSWWCY-UHFFFAOYSA-N
XLogP7.75
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-N-[2,6-di(propan-2-yl)phenyl]-5-fluoro-2,6-dimethyl-4-oxopyridine-3-carboxamide
CID 21289337
5-bromo-N-(2-ethyl-6-methylphenyl)-1-(2-ethylsulfanylethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide
CID 21289454
N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 709320
1-(2-methyl-6-propan-2-ylphenyl)-3-(3-phenylpropyl)urea
CID 108990495
N-[2,6-di(propan-2-yl)phenyl]benzamide;hydroiodide
CID 175991462
N'-(2-methyl-6-propan-2-ylphenyl)-N-(3-phenylpropyl)propanediamide
CID 108951208
5-chloro-N-(2,6-dimethylphenyl)-1-hexyl-2,6-dimethyl-4-oxopyridine-3-carboxamide
CID 21289438
N-(2-methyl-6-propan-2-ylphenyl)-5-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113185332
1-butyl-6-ethyl-N-(2-ethyl-6-methylphenyl)-2,5-dimethyl-4-oxopyridine-3-carboxamide
CID 23040834
2,3-dimethyl-N-(2-methyl-6-propan-2-ylphenyl)-5-oxo-1,2-oxazole-4-carboxamide
CID 110681046
6-ethyl-N-(2-ethyl-6-methylphenyl)-1-hexyl-2,5-dimethyl-4-oxopyridine-3-carboxamide
CID 23040137
N-benzyl-5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
CID 70417997

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide (CID 21289460) is 5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide is Cc1c(Br)c(=O)c(C(=O)Nc2c(C(C)C)cccc2C(C)C)c(C)n1CCCCc1ccccc1.
What is the InChIKey of 5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide?
The InChIKey is NNDFPKYXRSWWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrN2O2/c1-19(2)24-16-12-17-25(20(3)4)28(24)32-30(35)26-21(5)33(22(6)27(31)29(26)34)18-11-10-15-23-13-8-7-9-14-23/h7-9,12-14,16-17,19-20H,10-11,15,18H2,1-6H3,(H,32,35).
What are the key properties of 5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide?
5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide has a molecular weight of 537.54 g/mol, XLogP of 7.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 21289460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).