About 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate)
4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate) (PubChem CID 159577040) has the molecular formula C26H27F9N3O12S3Sc
and a molecular weight of 885.65 g/mol. Its IUPAC name is 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate).
Molecular Properties
| Compound Name | 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate) |
|---|
| PubChem CID | 159577040 |
|---|
| Molecular Formula | C26H27F9N3O12S3Sc |
|---|
| Molecular Weight | 885.65 g/mol |
|---|
| Exact Mass | 885.02 |
|---|
| IUPAC Name | 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate) |
|---|
| SMILES | CN(CC1(O)CCN(CCc2ccc(C#N)cc2)CC1)c1ccc(C(=O)O)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Sc+3] |
|---|
| InChI | InChI=1S/C23H27N3O3.3CHF3O3S.Sc/c1-25(21-8-6-20(7-9-21)22(27)28)17-23(29)11-14-26(15-12-23)13-10-18-2-4-19(16-24)5-3-18;3*2-1(3,4)8(5,6)7;/h2-9,29H,10-15,17H2,1H3,(H,27,28);3*(H,5,6,7);/q;;;;+3/p-3 |
|---|
| InChIKey | MINQKGHFLKSSIB-UHFFFAOYSA-K |
|---|
| XLogP | 2.91 |
|---|
| TPSA | 259.40 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 14 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 54 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 885.65 |
| LogP ≤ 5 | 2.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
|---|
Analyze 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate) 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 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate)?
The IUPAC name of 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate) (CID 159577040) is 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate).
What is the SMILES notation for 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate)?
The canonical SMILES for 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate) is CN(CC1(O)CCN(CCc2ccc(C#N)cc2)CC1)c1ccc(C(=O)O)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Sc+3].
What is the InChIKey of 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate)?
The InChIKey is MINQKGHFLKSSIB-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H27N3O3.3CHF3O3S.Sc/c1-25(21-8-6-20(7-9-21)22(27)28)17-23(29)11-14-26(15-12-23)13-10-18-2-4-19(16-24)5-3-18;3*2-1(3,4)8(5,6)7;/h2-9,29H,10-15,17H2,1H3,(H,27,28);3*(H,5,6,7);/q;;;;+3/p-3.
What are the key properties of 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate)?
4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate) has a molecular weight of 885.65 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate) is sourced from PubChem (CID 159577040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).