About (2-methylsulfanylphenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone
(2-methylsulfanylphenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone (PubChem CID 22031194) has the molecular formula C45H37F3N4OS
and a molecular weight of 738.88 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone.
Molecular Properties
| Compound Name | (2-methylsulfanylphenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone |
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| PubChem CID | 22031194 |
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| Molecular Formula | C45H37F3N4OS |
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| Molecular Weight | 738.88 g/mol |
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| Exact Mass | 738.26 |
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| IUPAC Name | (2-methylsulfanylphenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone |
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| SMILES | CSc1ccccc1C(=O)C1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1 |
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| InChI | InChI=1S/C45H37F3N4OS/c1-54-41-20-12-11-19-36(41)42(53)31-24-27-51(28-25-31)40-23-26-49-39-22-21-32(29-37(39)40)38-30-52(50-43(38)45(46,47)48)44(33-13-5-2-6-14-33,34-15-7-3-8-16-34)35-17-9-4-10-18-35/h2-23,26,29-31H,24-25,27-28H2,1H3 |
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| InChIKey | XQIRVMNJTYAVNJ-UHFFFAOYSA-N |
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| XLogP | 10.78 |
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| TPSA | 51.02 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 | 738.88 |
| LogP ≤ 5 | 10.78 |
| 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 (2-methylsulfanylphenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone?
The IUPAC name of (2-methylsulfanylphenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone (CID 22031194) is (2-methylsulfanylphenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone is CSc1ccccc1C(=O)C1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1.
What is the InChIKey of (2-methylsulfanylphenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone?
The InChIKey is XQIRVMNJTYAVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37F3N4OS/c1-54-41-20-12-11-19-36(41)42(53)31-24-27-51(28-25-31)40-23-26-49-39-22-21-32(29-37(39)40)38-30-52(50-43(38)45(46,47)48)44(33-13-5-2-6-14-33,34-15-7-3-8-16-34)35-17-9-4-10-18-35/h2-23,26,29-31H,24-25,27-28H2,1H3.
What are the key properties of (2-methylsulfanylphenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone?
(2-methylsulfanylphenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone has a molecular weight of 738.88 g/mol, XLogP of 10.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 22031194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).