About [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate
[2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate (PubChem CID 90370887) has the molecular formula C26H20F4N2O4
and a molecular weight of 500.45 g/mol. Its IUPAC name is [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate.
Molecular Properties
| Compound Name | [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate |
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| PubChem CID | 90370887 |
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| Molecular Formula | C26H20F4N2O4 |
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| Molecular Weight | 500.45 g/mol |
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| Exact Mass | 500.14 |
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| IUPAC Name | [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate |
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| SMILES | CC(C)(O)c1cn(-c2cccc(-c3ccc(OC(=O)O)c(F)c3)c2)c(-c2ccccc2C(F)(F)F)n1 |
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| InChI | InChI=1S/C26H20F4N2O4/c1-25(2,35)22-14-32(23(31-22)18-8-3-4-9-19(18)26(28,29)30)17-7-5-6-15(12-17)16-10-11-21(20(27)13-16)36-24(33)34/h3-14,35H,1-2H3,(H,33,34) |
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| InChIKey | DEFXUHJYXHKZDD-UHFFFAOYSA-N |
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| XLogP | 6.65 |
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| TPSA | 84.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.45 |
| LogP ≤ 5 | 6.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate (CID 90370887) is [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate is CC(C)(O)c1cn(-c2cccc(-c3ccc(OC(=O)O)c(F)c3)c2)c(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is DEFXUHJYXHKZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O4/c1-25(2,35)22-14-32(23(31-22)18-8-3-4-9-19(18)26(28,29)30)17-7-5-6-15(12-17)16-10-11-21(20(27)13-16)36-24(33)34/h3-14,35H,1-2H3,(H,33,34).
What are the key properties of [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate?
[2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 500.45 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[3-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 90370887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).