About (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-ethoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone
(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-ethoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 5496118) has the molecular formula C29H37F3N4O4
and a molecular weight of 562.63 g/mol. Its IUPAC name is (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-ethoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone.
Molecular Properties
| Compound Name | (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-ethoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone |
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| PubChem CID | 5496118 |
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| Molecular Formula | C29H37F3N4O4 |
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| Molecular Weight | 562.63 g/mol |
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| Exact Mass | 562.28 |
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| IUPAC Name | (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-ethoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone |
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| SMILES | CCO/N=C(/c1ccc(OC(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 |
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| InChI | InChI=1S/C29H37F3N4O4/c1-5-39-33-26(22-6-8-24(9-7-22)40-29(30,31)32)23-11-15-35(16-12-23)28(4)13-18-34(19-14-28)27(37)25-20(2)10-17-36(38)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/b33-26- |
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| InChIKey | MTHXVPHSKKLNEE-MKFPQRGTSA-N |
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| XLogP | 4.98 |
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| TPSA | 81.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 562.63 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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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Analyze (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-ethoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-ethoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone?
The IUPAC name of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-ethoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone (CID 5496118) is (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-ethoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-ethoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-ethoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone is CCO/N=C(/c1ccc(OC(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1.
What is the InChIKey of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-ethoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone?
The InChIKey is MTHXVPHSKKLNEE-MKFPQRGTSA-N. The full InChI is InChI=1S/C29H37F3N4O4/c1-5-39-33-26(22-6-8-24(9-7-22)40-29(30,31)32)23-11-15-35(16-12-23)28(4)13-18-34(19-14-28)27(37)25-20(2)10-17-36(38)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/b33-26-.
What are the key properties of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-ethoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone?
(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-ethoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 562.63 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(E)-N-ethoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 5496118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).