About ethyl 3-[[1-(1-ethoxy-2-oxoethyl)-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-ium-4-yl]methylamino]-3-oxopropanoate
ethyl 3-[[1-(1-ethoxy-2-oxoethyl)-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-ium-4-yl]methylamino]-3-oxopropanoate (PubChem CID 54437732) has the molecular formula C20H28F3N4O5+
and a molecular weight of 461.46 g/mol. Its IUPAC name is ethyl 3-[[1-(1-ethoxy-2-oxoethyl)-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-ium-4-yl]methylamino]-3-oxopropanoate.
Molecular Properties
| Compound Name | ethyl 3-[[1-(1-ethoxy-2-oxoethyl)-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-ium-4-yl]methylamino]-3-oxopropanoate |
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| PubChem CID | 54437732 |
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| Molecular Formula | C20H28F3N4O5+ |
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| Molecular Weight | 461.46 g/mol |
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| Exact Mass | 461.20 |
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| IUPAC Name | ethyl 3-[[1-(1-ethoxy-2-oxoethyl)-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-ium-4-yl]methylamino]-3-oxopropanoate |
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| SMILES | CCOC(=O)CC(=O)NCC1CC[N+](c2ccnc(C(F)(F)F)n2)(C(C=O)OCC)CC1 |
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| InChI | InChI=1S/C20H27F3N4O5/c1-3-31-17(13-28)27(15-5-8-24-19(26-15)20(21,22)23)9-6-14(7-10-27)12-25-16(29)11-18(30)32-4-2/h5,8,13-14,17H,3-4,6-7,9-12H2,1-2H3/p+1 |
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| InChIKey | QKADHJURAGAJGG-UHFFFAOYSA-O |
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| XLogP | 1.84 |
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| TPSA | 107.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 461.46 |
| LogP ≤ 5 | 1.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[[1-(1-ethoxy-2-oxoethyl)-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-ium-4-yl]methylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[1-(1-ethoxy-2-oxoethyl)-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-ium-4-yl]methylamino]-3-oxopropanoate (CID 54437732) is ethyl 3-[[1-(1-ethoxy-2-oxoethyl)-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-ium-4-yl]methylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[1-(1-ethoxy-2-oxoethyl)-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-ium-4-yl]methylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[1-(1-ethoxy-2-oxoethyl)-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-ium-4-yl]methylamino]-3-oxopropanoate is CCOC(=O)CC(=O)NCC1CC[N+](c2ccnc(C(F)(F)F)n2)(C(C=O)OCC)CC1.
What is the InChIKey of ethyl 3-[[1-(1-ethoxy-2-oxoethyl)-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-ium-4-yl]methylamino]-3-oxopropanoate?
The InChIKey is QKADHJURAGAJGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27F3N4O5/c1-3-31-17(13-28)27(15-5-8-24-19(26-15)20(21,22)23)9-6-14(7-10-27)12-25-16(29)11-18(30)32-4-2/h5,8,13-14,17H,3-4,6-7,9-12H2,1-2H3/p+1.
What are the key properties of ethyl 3-[[1-(1-ethoxy-2-oxoethyl)-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-ium-4-yl]methylamino]-3-oxopropanoate?
ethyl 3-[[1-(1-ethoxy-2-oxoethyl)-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-ium-4-yl]methylamino]-3-oxopropanoate has a molecular weight of 461.46 g/mol, XLogP of 1.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(1-ethoxy-2-oxoethyl)-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-ium-4-yl]methylamino]-3-oxopropanoate is sourced from PubChem (CID 54437732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).