3-amino-4-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide

C31H28F4N4O2 — CID 139213019

IUPAC3-amino-4-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
SMILESCN(Cc1ccc(F)cc1)C(=O)c1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3)c3c2CC(C)(C)CC3=O)c(N)c1
InChIInChI=1S/C31H28F4N4O2/c1-30(2)15-25-27(26(40)16-30)28(19-6-9-21(10-7-19)31(33,34)35)37-39(25)24-13-8-20(14-23(24)36)29(41)38(3)17-18-4-11-22(32)12-5-18/h4-14H,15-17,36H2,1-3H3
InChIKeyWQINNZOBPDTMCY-UHFFFAOYSA-N
MW564.58 g/mol
LogP6.71
Rot. Bonds5

About 3-amino-4-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide

3-amino-4-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide (PubChem CID 139213019) has the molecular formula C31H28F4N4O2 and a molecular weight of 564.58 g/mol. Its IUPAC name is 3-amino-4-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
PubChem CID139213019
Molecular FormulaC31H28F4N4O2
Molecular Weight564.58 g/mol
Exact Mass564.21
IUPAC Name3-amino-4-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
SMILESCN(Cc1ccc(F)cc1)C(=O)c1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3)c3c2CC(C)(C)CC3=O)c(N)c1
InChIInChI=1S/C31H28F4N4O2/c1-30(2)15-25-27(26(40)16-30)28(19-6-9-21(10-7-19)31(33,34)35)37-39(25)24-13-8-20(14-23(24)36)29(41)38(3)17-18-4-11-22(32)12-5-18/h4-14H,15-17,36H2,1-3H3
InChIKeyWQINNZOBPDTMCY-UHFFFAOYSA-N
XLogP6.71
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyridine-3-carboxamide
CID 139213065
6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 139254189
3-amino-N-[(4-fluorophenyl)methyl]-N,4-dimethylbenzamide
CID 43574101
N-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide
CID 139212937
N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55395584
N-[(4-aminophenyl)methyl]-4-fluoro-N-methylbenzamide
CID 43458159
4-fluoro-N-[(4-fluorophenyl)methyl]-N,3-dimethylbenzamide
CID 63213175
N-[(4-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998007
N-methyl-3-[methyl(propan-2-yl)sulfamoyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 26619521
N,5-dimethyl-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide
CID 31619587
2-amino-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 70283154
1-[(4-fluorophenyl)methyl]-N-methyl-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide
CID 55771218

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide?
The IUPAC name of 3-amino-4-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide (CID 139213019) is 3-amino-4-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 3-amino-4-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide?
The canonical SMILES for 3-amino-4-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide is CN(Cc1ccc(F)cc1)C(=O)c1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3)c3c2CC(C)(C)CC3=O)c(N)c1.
What is the InChIKey of 3-amino-4-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide?
The InChIKey is WQINNZOBPDTMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N4O2/c1-30(2)15-25-27(26(40)16-30)28(19-6-9-21(10-7-19)31(33,34)35)37-39(25)24-13-8-20(14-23(24)36)29(41)38(3)17-18-4-11-22(32)12-5-18/h4-14H,15-17,36H2,1-3H3.
What are the key properties of 3-amino-4-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide?
3-amino-4-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide has a molecular weight of 564.58 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 139213019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).