About (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]piperidin-1-yl]ethanol;oxalic acid
(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]piperidin-1-yl]ethanol;oxalic acid (PubChem CID 44534767) has the molecular formula C28H32F3N3O7
and a molecular weight of 579.57 g/mol. Its IUPAC name is (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]piperidin-1-yl]ethanol;oxalic acid.
Molecular Properties
| Compound Name | (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]piperidin-1-yl]ethanol;oxalic acid |
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| PubChem CID | 44534767 |
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| Molecular Formula | C28H32F3N3O7 |
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| Molecular Weight | 579.57 g/mol |
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| Exact Mass | 579.22 |
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| IUPAC Name | (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]piperidin-1-yl]ethanol;oxalic acid |
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| SMILES | COc1ccc2nccc([C@@H](O)CN3CCC(NCCOc4cccc(C(F)(F)F)c4)CC3)c2c1.O=C(O)C(=O)O |
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| InChI | InChI=1S/C26H30F3N3O3.C2H2O4/c1-34-20-5-6-24-23(16-20)22(7-10-31-24)25(33)17-32-12-8-19(9-13-32)30-11-14-35-21-4-2-3-18(15-21)26(27,28)29;3-1(4)2(5)6/h2-7,10,15-16,19,25,30,33H,8-9,11-14,17H2,1H3;(H,3,4)(H,5,6)/t25-;/m0./s1 |
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| InChIKey | XGPJZDCGCRAJNR-UQIIZPHYSA-N |
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| XLogP | 3.58 |
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| TPSA | 141.45 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 579.57 |
| LogP ≤ 5 | 3.58 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]piperidin-1-yl]ethanol;oxalic acid?
The IUPAC name of (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]piperidin-1-yl]ethanol;oxalic acid (CID 44534767) is (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]piperidin-1-yl]ethanol;oxalic acid.
What is the SMILES notation for (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]piperidin-1-yl]ethanol;oxalic acid?
The canonical SMILES for (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]piperidin-1-yl]ethanol;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCCOc4cccc(C(F)(F)F)c4)CC3)c2c1.O=C(O)C(=O)O.
What is the InChIKey of (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]piperidin-1-yl]ethanol;oxalic acid?
The InChIKey is XGPJZDCGCRAJNR-UQIIZPHYSA-N. The full InChI is InChI=1S/C26H30F3N3O3.C2H2O4/c1-34-20-5-6-24-23(16-20)22(7-10-31-24)25(33)17-32-12-8-19(9-13-32)30-11-14-35-21-4-2-3-18(15-21)26(27,28)29;3-1(4)2(5)6/h2-7,10,15-16,19,25,30,33H,8-9,11-14,17H2,1H3;(H,3,4)(H,5,6)/t25-;/m0./s1.
What are the key properties of (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]piperidin-1-yl]ethanol;oxalic acid?
(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]piperidin-1-yl]ethanol;oxalic acid has a molecular weight of 579.57 g/mol, XLogP of 3.58, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]piperidin-1-yl]ethanol;oxalic acid is sourced from PubChem (CID 44534767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).