About [(2S)-2-(4-ethyltriazol-1-yl)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate
[(2S)-2-(4-ethyltriazol-1-yl)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate (PubChem CID 130364796) has the molecular formula C19H24F3N4O5P
and a molecular weight of 476.39 g/mol. Its IUPAC name is [(2S)-2-(4-ethyltriazol-1-yl)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate.
Molecular Properties
| Compound Name | [(2S)-2-(4-ethyltriazol-1-yl)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate |
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| PubChem CID | 130364796 |
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| Molecular Formula | C19H24F3N4O5P |
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| Molecular Weight | 476.39 g/mol |
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| Exact Mass | 476.14 |
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| IUPAC Name | [(2S)-2-(4-ethyltriazol-1-yl)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate |
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| SMILES | CCc1cn(C(COP(=O)(O)O)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)nn1 |
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| InChI | InChI=1S/C19H24F3N4O5P/c1-2-16-11-26(24-23-16)17(12-31-32(28,29)30)18(27)25-9-7-14(8-10-25)13-3-5-15(6-4-13)19(20,21)22/h3-6,11,14,17H,2,7-10,12H2,1H3,(H2,28,29,30) |
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| InChIKey | JOMMGHZFBGXOSC-UHFFFAOYSA-N |
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| XLogP | 2.92 |
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| TPSA | 117.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 476.39 |
| LogP ≤ 5 | 2.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-(4-ethyltriazol-1-yl)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-(4-ethyltriazol-1-yl)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate (CID 130364796) is [(2S)-2-(4-ethyltriazol-1-yl)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-(4-ethyltriazol-1-yl)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-(4-ethyltriazol-1-yl)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate is CCc1cn(C(COP(=O)(O)O)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3)CC2)nn1.
What is the InChIKey of [(2S)-2-(4-ethyltriazol-1-yl)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate?
The InChIKey is JOMMGHZFBGXOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N4O5P/c1-2-16-11-26(24-23-16)17(12-31-32(28,29)30)18(27)25-9-7-14(8-10-25)13-3-5-15(6-4-13)19(20,21)22/h3-6,11,14,17H,2,7-10,12H2,1H3,(H2,28,29,30).
What are the key properties of [(2S)-2-(4-ethyltriazol-1-yl)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate?
[(2S)-2-(4-ethyltriazol-1-yl)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate has a molecular weight of 476.39 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-ethyltriazol-1-yl)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 130364796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).