About 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone
2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone (PubChem CID 123281725) has the molecular formula C28H28FN3OS
and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone.
Molecular Properties
| Compound Name | 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone |
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| PubChem CID | 123281725 |
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| Molecular Formula | C28H28FN3OS |
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| Molecular Weight | 473.62 g/mol |
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| Exact Mass | 473.19 |
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| IUPAC Name | 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone |
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| SMILES | Cc1cc(-c2cn(CC(=O)N3CCC4=C(CC3)SC=CCC4)c(-c3ccccc3)n2)ccc1F |
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| InChI | InChI=1S/C28H28FN3OS/c1-20-17-23(10-11-24(20)29)25-18-32(28(30-25)22-8-3-2-4-9-22)19-27(33)31-14-12-21-7-5-6-16-34-26(21)13-15-31/h2-4,6,8-11,16-18H,5,7,12-15,19H2,1H3 |
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| InChIKey | IILXXDKIYUSODM-UHFFFAOYSA-N |
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| XLogP | 6.58 |
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| TPSA | 38.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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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 | 473.62 |
| LogP ≤ 5 | 6.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone?
The IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone (CID 123281725) is 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone?
The canonical SMILES for 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone is Cc1cc(-c2cn(CC(=O)N3CCC4=C(CC3)SC=CCC4)c(-c3ccccc3)n2)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone?
The InChIKey is IILXXDKIYUSODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3OS/c1-20-17-23(10-11-24(20)29)25-18-32(28(30-25)22-8-3-2-4-9-22)19-27(33)31-14-12-21-7-5-6-16-34-26(21)13-15-31/h2-4,6,8-11,16-18H,5,7,12-15,19H2,1H3.
What are the key properties of 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone?
2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone has a molecular weight of 473.62 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone is sourced from PubChem (CID 123281725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).