N-(4-bromo-2,5-dimethylphenyl)-2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxamide

C26H22BrFN2O — CID 19647596

IUPACN-(4-bromo-2,5-dimethylphenyl)-2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxamide
SMILESCc1cc(C)c2nc(-c3ccc(F)cc3)cc(C(=O)Nc3cc(C)c(Br)cc3C)c2c1
InChIInChI=1S/C26H22BrFN2O/c1-14-9-17(4)25-20(10-14)21(13-24(29-25)18-5-7-19(28)8-6-18)26(31)30-23-12-15(2)22(27)11-16(23)3/h5-13H,1-4H3,(H,30,31)
InChIKeyWTFUMNFZBSCMNW-UHFFFAOYSA-N
MW477.38 g/mol
LogP7.29
Rot. Bonds3

About N-(4-bromo-2,5-dimethylphenyl)-2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxamide

N-(4-bromo-2,5-dimethylphenyl)-2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxamide (PubChem CID 19647596) has the molecular formula C26H22BrFN2O and a molecular weight of 477.38 g/mol. Its IUPAC name is N-(4-bromo-2,5-dimethylphenyl)-2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,5-dimethylphenyl)-2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxamide
PubChem CID19647596
Molecular FormulaC26H22BrFN2O
Molecular Weight477.38 g/mol
Exact Mass476.09
IUPAC NameN-(4-bromo-2,5-dimethylphenyl)-2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxamide
SMILESCc1cc(C)c2nc(-c3ccc(F)cc3)cc(C(=O)Nc3cc(C)c(Br)cc3C)c2c1
InChIInChI=1S/C26H22BrFN2O/c1-14-9-17(4)25-20(10-14)21(13-24(29-25)18-5-7-19(28)8-6-18)26(31)30-23-12-15(2)22(27)11-16(23)3/h5-13H,1-4H3,(H,30,31)
InChIKeyWTFUMNFZBSCMNW-UHFFFAOYSA-N
XLogP7.29
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.38
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,5-dimethylphenyl)-2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxamide?
The IUPAC name of N-(4-bromo-2,5-dimethylphenyl)-2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxamide (CID 19647596) is N-(4-bromo-2,5-dimethylphenyl)-2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2,5-dimethylphenyl)-2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxamide?
The canonical SMILES for N-(4-bromo-2,5-dimethylphenyl)-2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxamide is Cc1cc(C)c2nc(-c3ccc(F)cc3)cc(C(=O)Nc3cc(C)c(Br)cc3C)c2c1.
What is the InChIKey of N-(4-bromo-2,5-dimethylphenyl)-2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxamide?
The InChIKey is WTFUMNFZBSCMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN2O/c1-14-9-17(4)25-20(10-14)21(13-24(29-25)18-5-7-19(28)8-6-18)26(31)30-23-12-15(2)22(27)11-16(23)3/h5-13H,1-4H3,(H,30,31).
What are the key properties of N-(4-bromo-2,5-dimethylphenyl)-2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxamide?
N-(4-bromo-2,5-dimethylphenyl)-2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxamide has a molecular weight of 477.38 g/mol, XLogP of 7.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,5-dimethylphenyl)-2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxamide is sourced from PubChem (CID 19647596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).