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

C23H27F3N4O3 — CID 46238419

IUPAC2-(4-aminocyclohexyl)oxy-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(OC4CCC(N)CC4)c3)c2C1
InChIInChI=1S/C23H27F3N4O3/c1-22(2)10-16-19(17(31)11-22)20(23(24,25)26)29-30(16)13-5-8-15(21(28)32)18(9-13)33-14-6-3-12(27)4-7-14/h5,8-9,12,14H,3-4,6-7,10-11,27H2,1-2H3,(H2,28,32)
InChIKeyDTGMZLLCANBXOG-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.79
Rot. Bonds4

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

2-(4-aminocyclohexyl)oxy-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide (PubChem CID 46238419) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-(4-aminocyclohexyl)oxy-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide.

Molecular Properties

Compound Name2-(4-aminocyclohexyl)oxy-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
PubChem CID46238419
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Name2-(4-aminocyclohexyl)oxy-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(OC4CCC(N)CC4)c3)c2C1
InChIInChI=1S/C23H27F3N4O3/c1-22(2)10-16-19(17(31)11-22)20(23(24,25)26)29-30(16)13-5-8-15(21(28)32)18(9-13)33-14-6-3-12(27)4-7-14/h5,8-9,12,14H,3-4,6-7,10-11,27H2,1-2H3,(H2,28,32)
InChIKeyDTGMZLLCANBXOG-UHFFFAOYSA-N
XLogP3.79
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminocyclohexyl)oxy-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The IUPAC name of 2-(4-aminocyclohexyl)oxy-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide (CID 46238419) is 2-(4-aminocyclohexyl)oxy-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide.
What is the SMILES notation for 2-(4-aminocyclohexyl)oxy-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The canonical SMILES for 2-(4-aminocyclohexyl)oxy-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(OC4CCC(N)CC4)c3)c2C1.
What is the InChIKey of 2-(4-aminocyclohexyl)oxy-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
The InChIKey is DTGMZLLCANBXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-22(2)10-16-19(17(31)11-22)20(23(24,25)26)29-30(16)13-5-8-15(21(28)32)18(9-13)33-14-6-3-12(27)4-7-14/h5,8-9,12,14H,3-4,6-7,10-11,27H2,1-2H3,(H2,28,32).
What are the key properties of 2-(4-aminocyclohexyl)oxy-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide?
2-(4-aminocyclohexyl)oxy-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide has a molecular weight of 464.49 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminocyclohexyl)oxy-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide is sourced from PubChem (CID 46238419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).