About [(2R)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
[(2R)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 58725018) has the molecular formula C21H31F3N3O5P
and a molecular weight of 493.46 g/mol. Its IUPAC name is [(2R)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate.
Molecular Properties
| Compound Name | [(2R)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate |
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| PubChem CID | 58725018 |
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| Molecular Formula | C21H31F3N3O5P |
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| Molecular Weight | 493.46 g/mol |
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| Exact Mass | 493.20 |
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| IUPAC Name | [(2R)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate |
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| SMILES | CCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)[nH]2)cc1C(F)(F)F |
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| InChI | InChI=1S/C21H31F3N3O5P/c1-3-4-5-6-7-8-11-31-18-10-9-15(12-16(18)21(22,23)24)17-13-26-19(27-17)20(2,25)14-32-33(28,29)30/h9-10,12-13H,3-8,11,14,25H2,1-2H3,(H,26,27)(H2,28,29,30)/t20-/m0/s1 |
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| InChIKey | FBUGUKCSGATSBU-FQEVSTJZSA-N |
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| XLogP | 5.12 |
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| TPSA | 130.69 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.46 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate (CID 58725018) is [(2R)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate is CCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)[nH]2)cc1C(F)(F)F.
What is the InChIKey of [(2R)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The InChIKey is FBUGUKCSGATSBU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H31F3N3O5P/c1-3-4-5-6-7-8-11-31-18-10-9-15(12-16(18)21(22,23)24)17-13-26-19(27-17)20(2,25)14-32-33(28,29)30/h9-10,12-13H,3-8,11,14,25H2,1-2H3,(H,26,27)(H2,28,29,30)/t20-/m0/s1.
What are the key properties of [(2R)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
[(2R)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 493.46 g/mol, XLogP of 5.12, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 58725018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).