About [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate
[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate (PubChem CID 16661501) has the molecular formula C25H27Cl2FN4O4S
and a molecular weight of 569.49 g/mol. Its IUPAC name is [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate.
Molecular Properties
| Compound Name | [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate |
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| PubChem CID | 16661501 |
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| Molecular Formula | C25H27Cl2FN4O4S |
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| Molecular Weight | 569.49 g/mol |
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| Exact Mass | 568.11 |
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| IUPAC Name | [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate |
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| SMILES | Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCCF)cc1 |
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| InChI | InChI=1S/C25H27Cl2FN4O4S/c1-17-23(25(33)30-31-13-3-2-4-14-31)29-24(21-11-6-18(26)16-22(21)27)32(17)19-7-9-20(10-8-19)36-37(34,35)15-5-12-28/h6-11,16H,2-5,12-15H2,1H3,(H,30,33) |
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| InChIKey | NCROVRPFOAMQFC-UHFFFAOYSA-N |
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| XLogP | 5.35 |
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| TPSA | 93.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.49 |
| LogP ≤ 5 | 5.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate?
The IUPAC name of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate (CID 16661501) is [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate.
What is the SMILES notation for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate?
The canonical SMILES for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate is Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCCF)cc1.
What is the InChIKey of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate?
The InChIKey is NCROVRPFOAMQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2FN4O4S/c1-17-23(25(33)30-31-13-3-2-4-14-31)29-24(21-11-6-18(26)16-22(21)27)32(17)19-7-9-20(10-8-19)36-37(34,35)15-5-12-28/h6-11,16H,2-5,12-15H2,1H3,(H,30,33).
What are the key properties of [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate?
[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate has a molecular weight of 569.49 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] 3-fluoropropane-1-sulfonate is sourced from PubChem (CID 16661501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).