About [2-amino-2-(hydroxymethyl)-4-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate
[2-amino-2-(hydroxymethyl)-4-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate (PubChem CID 118716190) has the molecular formula C21H24F3N4O5P
and a molecular weight of 500.41 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate.
Molecular Properties
| Compound Name | [2-amino-2-(hydroxymethyl)-4-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate |
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| PubChem CID | 118716190 |
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| Molecular Formula | C21H24F3N4O5P |
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| Molecular Weight | 500.41 g/mol |
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| Exact Mass | 500.14 |
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| IUPAC Name | [2-amino-2-(hydroxymethyl)-4-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate |
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| SMILES | NC(CO)(CCc1ccc(-c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1)COP(=O)(O)O |
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| InChI | InChI=1S/C21H24F3N4O5P/c22-21(23,24)18-7-3-16(4-8-18)11-28-12-19(26-27-28)17-5-1-15(2-6-17)9-10-20(25,13-29)14-33-34(30,31)32/h1-8,12,29H,9-11,13-14,25H2,(H2,30,31,32) |
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| InChIKey | CYEXLTVRVPIQSX-UHFFFAOYSA-N |
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| XLogP | 2.74 |
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| TPSA | 143.72 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.41 |
| LogP ≤ 5 | 2.74 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate (CID 118716190) is [2-amino-2-(hydroxymethyl)-4-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(-c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1)COP(=O)(O)O.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The InChIKey is CYEXLTVRVPIQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N4O5P/c22-21(23,24)18-7-3-16(4-8-18)11-28-12-19(26-27-28)17-5-1-15(2-6-17)9-10-20(25,13-29)14-33-34(30,31)32/h1-8,12,29H,9-11,13-14,25H2,(H2,30,31,32).
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate has a molecular weight of 500.41 g/mol, XLogP of 2.74, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(hydroxymethyl)-4-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 118716190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).