4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(3-methoxyanilino)benzamide

C24H23F3N4O3 — CID 71230117

IUPAC4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(3-methoxyanilino)benzamide
SMILESCOc1cccc(Nc2cc(-n3nc(C(F)(F)F)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)c1
InChIInChI=1S/C24H23F3N4O3/c1-23(2)11-18-20(19(32)12-23)21(24(25,26)27)30-31(18)14-7-8-16(22(28)33)17(10-14)29-13-5-4-6-15(9-13)34-3/h4-10,29H,11-12H2,1-3H3,(H2,28,33)
InChIKeyHIZIEXZYWIXBRG-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.90
Rot. Bonds5

About 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(3-methoxyanilino)benzamide

4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(3-methoxyanilino)benzamide (PubChem CID 71230117) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(3-methoxyanilino)benzamide.

Molecular Properties

Compound Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(3-methoxyanilino)benzamide
PubChem CID71230117
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(3-methoxyanilino)benzamide
SMILESCOc1cccc(Nc2cc(-n3nc(C(F)(F)F)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)c1
InChIInChI=1S/C24H23F3N4O3/c1-23(2)11-18-20(19(32)12-23)21(24(25,26)27)30-31(18)14-7-8-16(22(28)33)17(10-14)29-13-5-4-6-15(9-13)34-3/h4-10,29H,11-12H2,1-3H3,(H2,28,33)
InChIKeyHIZIEXZYWIXBRG-UHFFFAOYSA-N
XLogP4.90
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(3-methoxyanilino)benzamide?
The IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(3-methoxyanilino)benzamide (CID 71230117) is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(3-methoxyanilino)benzamide.
What is the SMILES notation for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(3-methoxyanilino)benzamide?
The canonical SMILES for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(3-methoxyanilino)benzamide is COc1cccc(Nc2cc(-n3nc(C(F)(F)F)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)c1.
What is the InChIKey of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(3-methoxyanilino)benzamide?
The InChIKey is HIZIEXZYWIXBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-23(2)11-18-20(19(32)12-23)21(24(25,26)27)30-31(18)14-7-8-16(22(28)33)17(10-14)29-13-5-4-6-15(9-13)34-3/h4-10,29H,11-12H2,1-3H3,(H2,28,33).
What are the key properties of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(3-methoxyanilino)benzamide?
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(3-methoxyanilino)benzamide has a molecular weight of 472.47 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(3-methoxyanilino)benzamide is sourced from PubChem (CID 71230117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).