About 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylethanamine
1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylethanamine (PubChem CID 58920533) has the molecular formula C26H20ClF4N3O
and a molecular weight of 501.91 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylethanamine.
Molecular Properties
| Compound Name | 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylethanamine |
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| PubChem CID | 58920533 |
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| Molecular Formula | C26H20ClF4N3O |
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| Molecular Weight | 501.91 g/mol |
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| Exact Mass | 501.12 |
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| IUPAC Name | 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylethanamine |
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| SMILES | [O-][n+]1ccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1 |
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| InChI | InChI=1S/C26H20ClF4N3O/c27-22-6-7-24(32-17-22)25(15-18-4-2-1-3-5-18,33-16-19-8-10-34(35)11-9-19)20-12-21(26(29,30)31)14-23(28)13-20/h1-14,17,33H,15-16H2 |
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| InChIKey | CFJOVQKHKUUZME-UHFFFAOYSA-N |
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| XLogP | 5.80 |
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| TPSA | 51.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.91 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylethanamine?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylethanamine (CID 58920533) is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylethanamine.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylethanamine?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylethanamine is [O-][n+]1ccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylethanamine?
The InChIKey is CFJOVQKHKUUZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4N3O/c27-22-6-7-24(32-17-22)25(15-18-4-2-1-3-5-18,33-16-19-8-10-34(35)11-9-19)20-12-21(26(29,30)31)14-23(28)13-20/h1-14,17,33H,15-16H2.
What are the key properties of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylethanamine?
1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylethanamine has a molecular weight of 501.91 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylethanamine is sourced from PubChem (CID 58920533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).