About (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-one
(2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-one (PubChem CID 137348796) has the molecular formula C27H20F3N3O4
and a molecular weight of 507.47 g/mol. Its IUPAC name is (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-one.
Molecular Properties
| Compound Name | (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-one |
|---|
| PubChem CID | 137348796 |
|---|
| Molecular Formula | C27H20F3N3O4 |
|---|
| Molecular Weight | 507.47 g/mol |
|---|
| Exact Mass | 507.14 |
|---|
| IUPAC Name | (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-one |
|---|
| SMILES | O=C1N2C=C(c3ccc(O)cc3)N=C(Cc3ccccc3)C2=N[C@@]1(Cc1ccc(C(F)(F)F)cc1)OO |
|---|
| InChI | InChI=1S/C27H20F3N3O4/c28-27(29,30)20-10-6-18(7-11-20)15-26(37-36)25(35)33-16-23(19-8-12-21(34)13-9-19)31-22(24(33)32-26)14-17-4-2-1-3-5-17/h1-13,16,34,36H,14-15H2/t26-/m0/s1 |
|---|
| InChIKey | ISIFAODRJRHDGD-SANMLTNESA-N |
|---|
| XLogP | 5.08 |
|---|
| TPSA | 94.72 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 507.47 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
|---|
Analyze (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-one?
The IUPAC name of (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-one (CID 137348796) is (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-one.
What is the SMILES notation for (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-one?
The canonical SMILES for (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-one is O=C1N2C=C(c3ccc(O)cc3)N=C(Cc3ccccc3)C2=N[C@@]1(Cc1ccc(C(F)(F)F)cc1)OO.
What is the InChIKey of (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-one?
The InChIKey is ISIFAODRJRHDGD-SANMLTNESA-N. The full InChI is InChI=1S/C27H20F3N3O4/c28-27(29,30)20-10-6-18(7-11-20)15-26(37-36)25(35)33-16-23(19-8-12-21(34)13-9-19)31-22(24(33)32-26)14-17-4-2-1-3-5-17/h1-13,16,34,36H,14-15H2/t26-/m0/s1.
What are the key properties of (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-one?
(2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-one has a molecular weight of 507.47 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-one is sourced from PubChem (CID 137348796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).