About N-benzyl-N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]hydroxylamine
N-benzyl-N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]hydroxylamine (PubChem CID 21251088) has the molecular formula C27H23F4N3O4
and a molecular weight of 529.49 g/mol. Its IUPAC name is N-benzyl-N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]hydroxylamine.
Molecular Properties
| Compound Name | N-benzyl-N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]hydroxylamine |
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| PubChem CID | 21251088 |
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| Molecular Formula | C27H23F4N3O4 |
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| Molecular Weight | 529.49 g/mol |
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| Exact Mass | 529.16 |
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| IUPAC Name | N-benzyl-N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]hydroxylamine |
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| SMILES | [O-][n+]1ccc(CC(c2ccc(N(O)Cc3ccccc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 |
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| InChI | InChI=1S/C27H23F4N3O4/c28-26(29)37-23-8-6-20(15-24(23)38-27(30)31)22(14-18-10-12-33(35)13-11-18)21-7-9-25(32-16-21)34(36)17-19-4-2-1-3-5-19/h1-13,15-16,22,26-27,36H,14,17H2 |
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| InChIKey | XNIZDDKAGUWWEG-UHFFFAOYSA-N |
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| XLogP | 5.69 |
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| TPSA | 81.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.49 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-benzyl-N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]hydroxylamine?
The IUPAC name of N-benzyl-N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]hydroxylamine (CID 21251088) is N-benzyl-N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]hydroxylamine.
What is the SMILES notation for N-benzyl-N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]hydroxylamine?
The canonical SMILES for N-benzyl-N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]hydroxylamine is [O-][n+]1ccc(CC(c2ccc(N(O)Cc3ccccc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.
What is the InChIKey of N-benzyl-N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]hydroxylamine?
The InChIKey is XNIZDDKAGUWWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O4/c28-26(29)37-23-8-6-20(15-24(23)38-27(30)31)22(14-18-10-12-33(35)13-11-18)21-7-9-25(32-16-21)34(36)17-19-4-2-1-3-5-19/h1-13,15-16,22,26-27,36H,14,17H2.
What are the key properties of N-benzyl-N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]hydroxylamine?
N-benzyl-N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]hydroxylamine has a molecular weight of 529.49 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]hydroxylamine is sourced from PubChem (CID 21251088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).