About 4-[2-(3-methylsulfonylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
4-[2-(3-methylsulfonylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (PubChem CID 22927903) has the molecular formula C44H37F3N4O2S
and a molecular weight of 742.87 g/mol. Its IUPAC name is 4-[2-(3-methylsulfonylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.
Molecular Properties
| Compound Name | 4-[2-(3-methylsulfonylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline |
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| PubChem CID | 22927903 |
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| Molecular Formula | C44H37F3N4O2S |
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| Molecular Weight | 742.87 g/mol |
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| Exact Mass | 742.26 |
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| IUPAC Name | 4-[2-(3-methylsulfonylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline |
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| SMILES | CS(=O)(=O)c1cccc(C2CCCCN2c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)c1 |
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| InChI | InChI=1S/C44H37F3N4O2S/c1-54(52,53)36-21-13-14-32(28-36)40-22-11-12-27-50(40)41-25-26-48-39-24-23-31(29-37(39)41)38-30-51(49-42(38)44(45,46)47)43(33-15-5-2-6-16-33,34-17-7-3-8-18-34)35-19-9-4-10-20-35/h2-10,13-21,23-26,28-30,40H,11-12,22,27H2,1H3 |
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| InChIKey | NOIQCFLPTKXUDU-UHFFFAOYSA-N |
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| XLogP | 10.09 |
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| TPSA | 68.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 742.87 |
| LogP ≤ 5 | 10.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-(3-methylsulfonylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The IUPAC name of 4-[2-(3-methylsulfonylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (CID 22927903) is 4-[2-(3-methylsulfonylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.
What is the SMILES notation for 4-[2-(3-methylsulfonylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The canonical SMILES for 4-[2-(3-methylsulfonylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is CS(=O)(=O)c1cccc(C2CCCCN2c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)c1.
What is the InChIKey of 4-[2-(3-methylsulfonylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The InChIKey is NOIQCFLPTKXUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37F3N4O2S/c1-54(52,53)36-21-13-14-32(28-36)40-22-11-12-27-50(40)41-25-26-48-39-24-23-31(29-37(39)41)38-30-51(49-42(38)44(45,46)47)43(33-15-5-2-6-16-33,34-17-7-3-8-18-34)35-19-9-4-10-20-35/h2-10,13-21,23-26,28-30,40H,11-12,22,27H2,1H3.
What are the key properties of 4-[2-(3-methylsulfonylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
4-[2-(3-methylsulfonylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline has a molecular weight of 742.87 g/mol, XLogP of 10.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylsulfonylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is sourced from PubChem (CID 22927903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).