About [[4-[[3-benzyl-5-[4-(methylcarbamoyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
[[4-[[3-benzyl-5-[4-(methylcarbamoyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (PubChem CID 11657312) has the molecular formula C26H23BrF2N3O5P
and a molecular weight of 606.36 g/mol. Its IUPAC name is [[4-[[3-benzyl-5-[4-(methylcarbamoyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.
Molecular Properties
| Compound Name | [[4-[[3-benzyl-5-[4-(methylcarbamoyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid |
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| PubChem CID | 11657312 |
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| Molecular Formula | C26H23BrF2N3O5P |
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| Molecular Weight | 606.36 g/mol |
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| Exact Mass | 605.05 |
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| IUPAC Name | [[4-[[3-benzyl-5-[4-(methylcarbamoyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid |
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| SMILES | CNC(=O)c1ccc(-c2cn(Cc3ccccc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1 |
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| InChI | InChI=1S/C26H23BrF2N3O5P/c1-30-24(33)20-10-8-19(9-11-20)23-16-31(14-17-5-3-2-4-6-17)25(34)32(23)15-18-7-12-21(22(27)13-18)26(28,29)38(35,36)37/h2-13,16H,14-15H2,1H3,(H,30,33)(H2,35,36,37) |
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| InChIKey | WZBKFTPNSVLFGN-UHFFFAOYSA-N |
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| XLogP | 4.76 |
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| TPSA | 113.56 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 606.36 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[4-[[3-benzyl-5-[4-(methylcarbamoyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[[3-benzyl-5-[4-(methylcarbamoyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (CID 11657312) is [[4-[[3-benzyl-5-[4-(methylcarbamoyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[[3-benzyl-5-[4-(methylcarbamoyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[[3-benzyl-5-[4-(methylcarbamoyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is CNC(=O)c1ccc(-c2cn(Cc3ccccc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.
What is the InChIKey of [[4-[[3-benzyl-5-[4-(methylcarbamoyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The InChIKey is WZBKFTPNSVLFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrF2N3O5P/c1-30-24(33)20-10-8-19(9-11-20)23-16-31(14-17-5-3-2-4-6-17)25(34)32(23)15-18-7-12-21(22(27)13-18)26(28,29)38(35,36)37/h2-13,16H,14-15H2,1H3,(H,30,33)(H2,35,36,37).
What are the key properties of [[4-[[3-benzyl-5-[4-(methylcarbamoyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
[[4-[[3-benzyl-5-[4-(methylcarbamoyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid has a molecular weight of 606.36 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[3-benzyl-5-[4-(methylcarbamoyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11657312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).