About 4-[5-(3-fluorophenyl)-2-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
4-[5-(3-fluorophenyl)-2-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (PubChem CID 118880934) has the molecular formula C28H24F4N4O3
and a molecular weight of 540.52 g/mol. Its IUPAC name is 4-[5-(3-fluorophenyl)-2-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.
Molecular Properties
| Compound Name | 4-[5-(3-fluorophenyl)-2-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one |
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| PubChem CID | 118880934 |
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| Molecular Formula | C28H24F4N4O3 |
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| Molecular Weight | 540.52 g/mol |
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| Exact Mass | 540.18 |
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| IUPAC Name | 4-[5-(3-fluorophenyl)-2-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one |
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| SMILES | COc1ccc(C2=NC(c3ccc(C(F)(F)F)cc3)C(c3cccc(F)c3)N2C(=O)N2CCNC(=O)C2)cc1 |
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| InChI | InChI=1S/C28H24F4N4O3/c1-39-22-11-7-18(8-12-22)26-34-24(17-5-9-20(10-6-17)28(30,31)32)25(19-3-2-4-21(29)15-19)36(26)27(38)35-14-13-33-23(37)16-35/h2-12,15,24-25H,13-14,16H2,1H3,(H,33,37) |
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| InChIKey | JDUITWZHQUFZTG-UHFFFAOYSA-N |
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| XLogP | 4.95 |
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| TPSA | 74.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.52 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-(3-fluorophenyl)-2-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The IUPAC name of 4-[5-(3-fluorophenyl)-2-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (CID 118880934) is 4-[5-(3-fluorophenyl)-2-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[5-(3-fluorophenyl)-2-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[5-(3-fluorophenyl)-2-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is COc1ccc(C2=NC(c3ccc(C(F)(F)F)cc3)C(c3cccc(F)c3)N2C(=O)N2CCNC(=O)C2)cc1.
What is the InChIKey of 4-[5-(3-fluorophenyl)-2-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The InChIKey is JDUITWZHQUFZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4O3/c1-39-22-11-7-18(8-12-22)26-34-24(17-5-9-20(10-6-17)28(30,31)32)25(19-3-2-4-21(29)15-19)36(26)27(38)35-14-13-33-23(37)16-35/h2-12,15,24-25H,13-14,16H2,1H3,(H,33,37).
What are the key properties of 4-[5-(3-fluorophenyl)-2-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
4-[5-(3-fluorophenyl)-2-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one has a molecular weight of 540.52 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluorophenyl)-2-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 118880934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).