About N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid
N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid (PubChem CID 70091600) has the molecular formula C22H27F3N2O11S2
and a molecular weight of 616.59 g/mol. Its IUPAC name is N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid.
Molecular Properties
| Compound Name | N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid |
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| PubChem CID | 70091600 |
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| Molecular Formula | C22H27F3N2O11S2 |
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| Molecular Weight | 616.59 g/mol |
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| Exact Mass | 616.10 |
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| IUPAC Name | N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid |
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| SMILES | COC(O)CNC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCNCC1.O=S(=O)(O)O |
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| InChI | InChI=1S/C22H25F3N2O7S.H2O4S/c1-32-19(28)14-27-20(29)21(10-12-26-13-11-21)35(30,31)18-8-6-16(7-9-18)33-15-2-4-17(5-3-15)34-22(23,24)25;1-5(2,3)4/h2-9,19,26,28H,10-14H2,1H3,(H,27,29);(H2,1,2,3,4) |
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| InChIKey | MPCGCJUEQQZUBL-UHFFFAOYSA-N |
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| XLogP | 1.70 |
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| TPSA | 197.79 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 616.59 |
| LogP ≤ 5 | 1.70 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid?
The IUPAC name of N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid (CID 70091600) is N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid.
What is the SMILES notation for N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid?
The canonical SMILES for N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid is COC(O)CNC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCNCC1.O=S(=O)(O)O.
What is the InChIKey of N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid?
The InChIKey is MPCGCJUEQQZUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O7S.H2O4S/c1-32-19(28)14-27-20(29)21(10-12-26-13-11-21)35(30,31)18-8-6-16(7-9-18)33-15-2-4-17(5-3-15)34-22(23,24)25;1-5(2,3)4/h2-9,19,26,28H,10-14H2,1H3,(H,27,29);(H2,1,2,3,4).
What are the key properties of N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid?
N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid has a molecular weight of 616.59 g/mol, XLogP of 1.70, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide;sulfuric acid is sourced from PubChem (CID 70091600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).