4-[[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]methyl]-N-hydroxybenzamide

C18H18F3N3O3 — CID 71526388

IUPAC4-[[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]methyl]-N-hydroxybenzamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(Cc3ccc(C(=O)NO)cc3)c2C1
InChIInChI=1S/C18H18F3N3O3/c1-17(2)7-12-14(13(25)8-17)15(18(19,20)21)22-24(12)9-10-3-5-11(6-4-10)16(26)23-27/h3-6,27H,7-9H2,1-2H3,(H,23,26)
InChIKeyAUEDMSVXWKXTGU-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.22
Rot. Bonds3

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

4-[[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 71526388) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 4-[[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]methyl]-N-hydroxybenzamide
PubChem CID71526388
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name4-[[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]methyl]-N-hydroxybenzamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(Cc3ccc(C(=O)NO)cc3)c2C1
InChIInChI=1S/C18H18F3N3O3/c1-17(2)7-12-14(13(25)8-17)15(18(19,20)21)22-24(12)9-10-3-5-11(6-4-10)16(26)23-27/h3-6,27H,7-9H2,1-2H3,(H,23,26)
InChIKeyAUEDMSVXWKXTGU-UHFFFAOYSA-N
XLogP3.22
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]methyl]-N-hydroxybenzamide (CID 71526388) is 4-[[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]methyl]-N-hydroxybenzamide is CC1(C)CC(=O)c2c(C(F)(F)F)nn(Cc3ccc(C(=O)NO)cc3)c2C1.
What is the InChIKey of 4-[[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is AUEDMSVXWKXTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-17(2)7-12-14(13(25)8-17)15(18(19,20)21)22-24(12)9-10-3-5-11(6-4-10)16(26)23-27/h3-6,27H,7-9H2,1-2H3,(H,23,26).
What are the key properties of 4-[[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]methyl]-N-hydroxybenzamide?
4-[[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 381.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 71526388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).