About 4-[4-(2-fluoro-4-methylsulfanylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
4-[4-(2-fluoro-4-methylsulfanylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (PubChem CID 68813579) has the molecular formula C44H36F4N4OS
and a molecular weight of 744.86 g/mol. Its IUPAC name is 4-[4-(2-fluoro-4-methylsulfanylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.
Molecular Properties
| Compound Name | 4-[4-(2-fluoro-4-methylsulfanylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline |
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| PubChem CID | 68813579 |
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| Molecular Formula | C44H36F4N4OS |
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| Molecular Weight | 744.86 g/mol |
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| Exact Mass | 744.25 |
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| IUPAC Name | 4-[4-(2-fluoro-4-methylsulfanylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline |
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| SMILES | CSc1ccc(OC2CCN(c3ccnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5C(F)(F)F)cc34)CC2)c(F)c1 |
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| InChI | InChI=1S/C44H36F4N4OS/c1-54-35-18-20-41(38(45)28-35)53-34-22-25-51(26-23-34)40-21-24-49-39-19-17-30(27-36(39)40)37-29-52(50-42(37)44(46,47)48)43(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-21,24,27-29,34H,22-23,25-26H2,1H3 |
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| InChIKey | NCIIISCLOJKGRG-UHFFFAOYSA-N |
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| XLogP | 10.87 |
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| TPSA | 43.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 744.86 |
| LogP ≤ 5 | 10.87 |
| 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-[4-(2-fluoro-4-methylsulfanylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The IUPAC name of 4-[4-(2-fluoro-4-methylsulfanylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (CID 68813579) is 4-[4-(2-fluoro-4-methylsulfanylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.
What is the SMILES notation for 4-[4-(2-fluoro-4-methylsulfanylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The canonical SMILES for 4-[4-(2-fluoro-4-methylsulfanylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is CSc1ccc(OC2CCN(c3ccnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5C(F)(F)F)cc34)CC2)c(F)c1.
What is the InChIKey of 4-[4-(2-fluoro-4-methylsulfanylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The InChIKey is NCIIISCLOJKGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36F4N4OS/c1-54-35-18-20-41(38(45)28-35)53-34-22-25-51(26-23-34)40-21-24-49-39-19-17-30(27-36(39)40)37-29-52(50-42(37)44(46,47)48)43(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-21,24,27-29,34H,22-23,25-26H2,1H3.
What are the key properties of 4-[4-(2-fluoro-4-methylsulfanylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
4-[4-(2-fluoro-4-methylsulfanylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline has a molecular weight of 744.86 g/mol, XLogP of 10.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoro-4-methylsulfanylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is sourced from PubChem (CID 68813579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).