About 4-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
4-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (PubChem CID 22031717) has the molecular formula C44H38F3N5O2S
and a molecular weight of 757.88 g/mol. Its IUPAC name is 4-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.
Molecular Properties
| Compound Name | 4-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline |
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| PubChem CID | 22031717 |
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| Molecular Formula | C44H38F3N5O2S |
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| Molecular Weight | 757.88 g/mol |
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| Exact Mass | 757.27 |
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| IUPAC Name | 4-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline |
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| SMILES | CS(=O)(=O)c1ccc(N2CCCN(c3ccnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5C(F)(F)F)cc34)CC2)cc1 |
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| InChI | InChI=1S/C44H38F3N5O2S/c1-55(53,54)37-21-19-36(20-22-37)50-26-11-27-51(29-28-50)41-24-25-48-40-23-18-32(30-38(40)41)39-31-52(49-42(39)44(45,46)47)43(33-12-5-2-6-13-33,34-14-7-3-8-15-34)35-16-9-4-10-17-35/h2-10,12-25,30-31H,11,26-29H2,1H3 |
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| InChIKey | CZSOUKUOCXHYDS-UHFFFAOYSA-N |
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| XLogP | 9.08 |
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| TPSA | 71.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 757.88 |
| LogP ≤ 5 | 9.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The IUPAC name of 4-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (CID 22031717) is 4-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.
What is the SMILES notation for 4-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The canonical SMILES for 4-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is CS(=O)(=O)c1ccc(N2CCCN(c3ccnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5C(F)(F)F)cc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The InChIKey is CZSOUKUOCXHYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38F3N5O2S/c1-55(53,54)37-21-19-36(20-22-37)50-26-11-27-51(29-28-50)41-24-25-48-40-23-18-32(30-38(40)41)39-31-52(49-42(39)44(45,46)47)43(33-12-5-2-6-13-33,34-14-7-3-8-15-34)35-16-9-4-10-17-35/h2-10,12-25,30-31H,11,26-29H2,1H3.
What are the key properties of 4-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
4-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline has a molecular weight of 757.88 g/mol, XLogP of 9.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is sourced from PubChem (CID 22031717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).