About 4-[3-methyl-4-[2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
4-[3-methyl-4-[2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 10152787) has the molecular formula C23H23F3N6O4S
and a molecular weight of 536.54 g/mol. Its IUPAC name is 4-[3-methyl-4-[2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.
Molecular Properties
| Compound Name | 4-[3-methyl-4-[2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile |
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| PubChem CID | 10152787 |
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| Molecular Formula | C23H23F3N6O4S |
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| Molecular Weight | 536.54 g/mol |
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| Exact Mass | 536.15 |
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| IUPAC Name | 4-[3-methyl-4-[2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile |
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| SMILES | CC1=C(CCN2CCN(S(=O)(=O)c3cn(C)cn3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O |
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| InChI | InChI=1S/C23H23F3N6O4S/c1-15-18(5-6-30-7-9-31(10-8-30)37(35,36)20-13-29(2)14-28-20)22(34)32(21(15)33)17-4-3-16(12-27)19(11-17)23(24,25)26/h3-4,11,13-14H,5-10H2,1-2H3 |
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| InChIKey | WRGNZXZDIXMRSM-UHFFFAOYSA-N |
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| XLogP | 1.90 |
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| TPSA | 119.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.54 |
| LogP ≤ 5 | 1.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-methyl-4-[2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-methyl-4-[2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 10152787) is 4-[3-methyl-4-[2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-methyl-4-[2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-methyl-4-[2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is CC1=C(CCN2CCN(S(=O)(=O)c3cn(C)cn3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-[3-methyl-4-[2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WRGNZXZDIXMRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O4S/c1-15-18(5-6-30-7-9-31(10-8-30)37(35,36)20-13-29(2)14-28-20)22(34)32(21(15)33)17-4-3-16(12-27)19(11-17)23(24,25)26/h3-4,11,13-14H,5-10H2,1-2H3.
What are the key properties of 4-[3-methyl-4-[2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-methyl-4-[2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 536.54 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-[2-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10152787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).