About 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[2-oxido-5-(trifluoromethyl)-1,3-dihydroisoindol-2-ium-2-yl]methyl]pyran-4-one
5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[2-oxido-5-(trifluoromethyl)-1,3-dihydroisoindol-2-ium-2-yl]methyl]pyran-4-one (PubChem CID 135151982) has the molecular formula C22H25F3N2O6S
and a molecular weight of 502.51 g/mol. Its IUPAC name is 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[2-oxido-5-(trifluoromethyl)-1,3-dihydroisoindol-2-ium-2-yl]methyl]pyran-4-one.
Molecular Properties
| Compound Name | 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[2-oxido-5-(trifluoromethyl)-1,3-dihydroisoindol-2-ium-2-yl]methyl]pyran-4-one |
|---|
| PubChem CID | 135151982 |
|---|
| Molecular Formula | C22H25F3N2O6S |
|---|
| Molecular Weight | 502.51 g/mol |
|---|
| Exact Mass | 502.14 |
|---|
| IUPAC Name | 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[2-oxido-5-(trifluoromethyl)-1,3-dihydroisoindol-2-ium-2-yl]methyl]pyran-4-one |
|---|
| SMILES | CS(=O)(=O)N1CCC(COc2coc(C[N+]3([O-])Cc4ccc(C(F)(F)F)cc4C3)cc2=O)CC1 |
|---|
| InChI | InChI=1S/C22H25F3N2O6S/c1-34(30,31)26-6-4-15(5-7-26)13-33-21-14-32-19(9-20(21)28)12-27(29)10-16-2-3-18(22(23,24)25)8-17(16)11-27/h2-3,8-9,14-15H,4-7,10-13H2,1H3 |
|---|
| InChIKey | HFGMOXTYILMTBN-UHFFFAOYSA-N |
|---|
| XLogP | 3.24 |
|---|
| TPSA | 99.88 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 502.51 |
| LogP ≤ 5 | 3.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
|---|
Analyze 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[2-oxido-5-(trifluoromethyl)-1,3-dihydroisoindol-2-ium-2-yl]methyl]pyran-4-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[2-oxido-5-(trifluoromethyl)-1,3-dihydroisoindol-2-ium-2-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[2-oxido-5-(trifluoromethyl)-1,3-dihydroisoindol-2-ium-2-yl]methyl]pyran-4-one (CID 135151982) is 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[2-oxido-5-(trifluoromethyl)-1,3-dihydroisoindol-2-ium-2-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[2-oxido-5-(trifluoromethyl)-1,3-dihydroisoindol-2-ium-2-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[2-oxido-5-(trifluoromethyl)-1,3-dihydroisoindol-2-ium-2-yl]methyl]pyran-4-one is CS(=O)(=O)N1CCC(COc2coc(C[N+]3([O-])Cc4ccc(C(F)(F)F)cc4C3)cc2=O)CC1.
What is the InChIKey of 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[2-oxido-5-(trifluoromethyl)-1,3-dihydroisoindol-2-ium-2-yl]methyl]pyran-4-one?
The InChIKey is HFGMOXTYILMTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O6S/c1-34(30,31)26-6-4-15(5-7-26)13-33-21-14-32-19(9-20(21)28)12-27(29)10-16-2-3-18(22(23,24)25)8-17(16)11-27/h2-3,8-9,14-15H,4-7,10-13H2,1H3.
What are the key properties of 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[2-oxido-5-(trifluoromethyl)-1,3-dihydroisoindol-2-ium-2-yl]methyl]pyran-4-one?
5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[2-oxido-5-(trifluoromethyl)-1,3-dihydroisoindol-2-ium-2-yl]methyl]pyran-4-one has a molecular weight of 502.51 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[2-oxido-5-(trifluoromethyl)-1,3-dihydroisoindol-2-ium-2-yl]methyl]pyran-4-one is sourced from PubChem (CID 135151982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).