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

C22H25F3N4O4S — CID 11854941

IUPAC4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCS(=O)(=O)CC4)c3)c2C1
InChIInChI=1S/C22H25F3N4O4S/c1-21(2)10-16-18(17(30)11-21)19(22(23,24)25)28-29(16)13-3-4-14(20(26)31)15(9-13)27-12-5-7-34(32,33)8-6-12/h3-4,9,12,27H,5-8,10-11H2,1-2H3,(H2,26,31)
InChIKeyZOUOMJCTZKPASM-UHFFFAOYSA-N
MW498.53 g/mol
LogP3.13
Rot. Bonds4

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

4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide (PubChem CID 11854941) has the molecular formula C22H25F3N4O4S and a molecular weight of 498.53 g/mol. Its IUPAC name is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide
PubChem CID11854941
Molecular FormulaC22H25F3N4O4S
Molecular Weight498.53 g/mol
Exact Mass498.15
IUPAC Name4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCS(=O)(=O)CC4)c3)c2C1
InChIInChI=1S/C22H25F3N4O4S/c1-21(2)10-16-18(17(30)11-21)19(22(23,24)25)28-29(16)13-3-4-14(20(26)31)15(9-13)27-12-5-7-34(32,33)8-6-12/h3-4,9,12,27H,5-8,10-11H2,1-2H3,(H2,26,31)
InChIKeyZOUOMJCTZKPASM-UHFFFAOYSA-N
XLogP3.13
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(1,1-dioxothian-4-yl)amino]benzamide?
The IUPAC name of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide (CID 11854941) is 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide.
What is the SMILES notation for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide?
The canonical SMILES for 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCS(=O)(=O)CC4)c3)c2C1.
What is the InChIKey of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide?
The InChIKey is ZOUOMJCTZKPASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O4S/c1-21(2)10-16-18(17(30)11-21)19(22(23,24)25)28-29(16)13-3-4-14(20(26)31)15(9-13)27-12-5-7-34(32,33)8-6-12/h3-4,9,12,27H,5-8,10-11H2,1-2H3,(H2,26,31).
What are the key properties of 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide?
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(1,1-dioxothian-4-yl)amino]benzamide has a molecular weight of 498.53 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(1,1-dioxothian-4-yl)amino]benzamide is sourced from PubChem (CID 11854941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).