About 1-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone
1-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone (PubChem CID 46127617) has the molecular formula C31H30FN3O2S
and a molecular weight of 527.67 g/mol. Its IUPAC name is 1-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone.
Molecular Properties
| Compound Name | 1-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone |
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| PubChem CID | 46127617 |
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| Molecular Formula | C31H30FN3O2S |
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| Molecular Weight | 527.67 g/mol |
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| Exact Mass | 527.20 |
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| IUPAC Name | 1-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone |
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| SMILES | Cc1ccc(-n2c(-c3ccc(F)cc3)cc(C(=O)N3CCN(C(=O)CSc4ccccc4)CC3)c2C)cc1 |
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| InChI | InChI=1S/C31H30FN3O2S/c1-22-8-14-26(15-9-22)35-23(2)28(20-29(35)24-10-12-25(32)13-11-24)31(37)34-18-16-33(17-19-34)30(36)21-38-27-6-4-3-5-7-27/h3-15,20H,16-19,21H2,1-2H3 |
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| InChIKey | MSDQSKZRUQRBNO-UHFFFAOYSA-N |
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| XLogP | 5.98 |
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| TPSA | 45.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.67 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone (CID 46127617) is 1-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone is Cc1ccc(-n2c(-c3ccc(F)cc3)cc(C(=O)N3CCN(C(=O)CSc4ccccc4)CC3)c2C)cc1.
What is the InChIKey of 1-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is MSDQSKZRUQRBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O2S/c1-22-8-14-26(15-9-22)35-23(2)28(20-29(35)24-10-12-25(32)13-11-24)31(37)34-18-16-33(17-19-34)30(36)21-38-27-6-4-3-5-7-27/h3-15,20H,16-19,21H2,1-2H3.
What are the key properties of 1-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone?
1-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 527.67 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 46127617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).