5-[3,3-dimethyl-2-oxo-1-(1-oxopyrazol-1-ium-3-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide

C28H22F3N4O3+ — CID 160875185

IUPAC5-[3,3-dimethyl-2-oxo-1-(1-oxopyrazol-1-ium-3-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(-c3cccc4c3C(C)(C)C(=O)N4C3=N[N+](=O)C=C3)ccc2C(F)(F)F)cc1
InChIInChI=1S/C28H21F3N4O3/c1-16-7-10-18(11-8-16)32-25(36)20-15-17(9-12-21(20)28(29,30)31)19-5-4-6-22-24(19)27(2,3)26(37)35(22)23-13-14-34(38)33-23/h4-15H,1-3H3/p+1
InChIKeyVJQUHBUZQDWAOQ-UHFFFAOYSA-O
MW519.50 g/mol
LogP6.18
Rot. Bonds3

About 5-[3,3-dimethyl-2-oxo-1-(1-oxopyrazol-1-ium-3-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide

5-[3,3-dimethyl-2-oxo-1-(1-oxopyrazol-1-ium-3-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide (PubChem CID 160875185) has the molecular formula C28H22F3N4O3+ and a molecular weight of 519.50 g/mol. Its IUPAC name is 5-[3,3-dimethyl-2-oxo-1-(1-oxopyrazol-1-ium-3-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-[3,3-dimethyl-2-oxo-1-(1-oxopyrazol-1-ium-3-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
PubChem CID160875185
Molecular FormulaC28H22F3N4O3+
Molecular Weight519.50 g/mol
Exact Mass519.16
IUPAC Name5-[3,3-dimethyl-2-oxo-1-(1-oxopyrazol-1-ium-3-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(-c3cccc4c3C(C)(C)C(=O)N4C3=N[N+](=O)C=C3)ccc2C(F)(F)F)cc1
InChIInChI=1S/C28H21F3N4O3/c1-16-7-10-18(11-8-16)32-25(36)20-15-17(9-12-21(20)28(29,30)31)19-5-4-6-22-24(19)27(2,3)26(37)35(22)23-13-14-34(38)33-23/h4-15H,1-3H3/p+1
InChIKeyVJQUHBUZQDWAOQ-UHFFFAOYSA-O
XLogP6.18
TPSA81.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[3,3-dimethyl-1-(1-methylpyrazol-4-yl)-2-oxoindol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
CID 157356274
2-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-methylphenyl)-5-(trifluoromethyl)pyridine-4-carboxamide
CID 157121940
6-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-methylphenyl)-3-(trifluoromethyl)pyridine-2-carboxamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-phenyl-2-(trifluoromethyl)benzamide;5-[1-(5-fluoro-3-pyridinyl)-3,3-dimethyl-2-oxoindol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)pyridine-3-carboxamide
CID 159281991
5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-methylpyridine-3-carboxamide
CID 146306789
N-(4-methylphenyl)-5-[3-(3-methyltriazol-4-yl)imidazo[1,5-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide
CID 157212946
N-(4-methylphenyl)-5-(1-methyl-3-pyrimidin-2-ylimidazo[1,5-a]pyridin-8-yl)-2-(trifluoromethyl)benzamide
CID 146963456
N-(4-methylphenyl)-5-[3-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide
CID 160643216
N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide
CID 122630182
methyl 5-(3,3-dimethyl-2-oxo-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate
CID 146306764
methyl 5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)benzoate
CID 146306714
5-[3-(2,3-difluorophenyl)-3aH-pyrazolo[1,5-a]pyridin-8-ium-7-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
CID 159838768
N-(4-fluorophenyl)-5-[3-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide
CID 146307411

Frequently Asked Questions

What is the IUPAC name of 5-[3,3-dimethyl-2-oxo-1-(1-oxopyrazol-1-ium-3-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 5-[3,3-dimethyl-2-oxo-1-(1-oxopyrazol-1-ium-3-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide (CID 160875185) is 5-[3,3-dimethyl-2-oxo-1-(1-oxopyrazol-1-ium-3-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-[3,3-dimethyl-2-oxo-1-(1-oxopyrazol-1-ium-3-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 5-[3,3-dimethyl-2-oxo-1-(1-oxopyrazol-1-ium-3-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(-c3cccc4c3C(C)(C)C(=O)N4C3=N[N+](=O)C=C3)ccc2C(F)(F)F)cc1.
What is the InChIKey of 5-[3,3-dimethyl-2-oxo-1-(1-oxopyrazol-1-ium-3-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide?
The InChIKey is VJQUHBUZQDWAOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H21F3N4O3/c1-16-7-10-18(11-8-16)32-25(36)20-15-17(9-12-21(20)28(29,30)31)19-5-4-6-22-24(19)27(2,3)26(37)35(22)23-13-14-34(38)33-23/h4-15H,1-3H3/p+1.
What are the key properties of 5-[3,3-dimethyl-2-oxo-1-(1-oxopyrazol-1-ium-3-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide?
5-[3,3-dimethyl-2-oxo-1-(1-oxopyrazol-1-ium-3-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide has a molecular weight of 519.50 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3-dimethyl-2-oxo-1-(1-oxopyrazol-1-ium-3-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 160875185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).