About N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 11842621) has the molecular formula C24H19F7N2O3
and a molecular weight of 516.41 g/mol. Its IUPAC name is N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide |
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| PubChem CID | 11842621 |
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| Molecular Formula | C24H19F7N2O3 |
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| Molecular Weight | 516.41 g/mol |
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| Exact Mass | 516.13 |
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| IUPAC Name | N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide |
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| SMILES | O=C(NCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1)c1cc[n+]([O-])cc1 |
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| InChI | InChI=1S/C24H19F7N2O3/c25-21-3-1-16(2-4-21)18(12-32-22(34)17-5-7-33(35)8-6-17)14-36-13-15-9-19(23(26,27)28)11-20(10-15)24(29,30)31/h1-11,18H,12-14H2,(H,32,34) |
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| InChIKey | SYKKLUYRVURVHO-UHFFFAOYSA-N |
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| XLogP | 5.23 |
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| TPSA | 65.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.41 |
| LogP ≤ 5 | 5.23 |
| 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 N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 11842621) is N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide is O=C(NCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1)c1cc[n+]([O-])cc1.
What is the InChIKey of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is SYKKLUYRVURVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F7N2O3/c25-21-3-1-16(2-4-21)18(12-32-22(34)17-5-7-33(35)8-6-17)14-36-13-15-9-19(23(26,27)28)11-20(10-15)24(29,30)31/h1-11,18H,12-14H2,(H,32,34).
What are the key properties of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 516.41 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 11842621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).