About [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (PubChem CID 74221264) has the molecular formula C27H24ClF3N6O2
and a molecular weight of 556.98 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.
Molecular Properties
| Compound Name | [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol |
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| PubChem CID | 74221264 |
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| Molecular Formula | C27H24ClF3N6O2 |
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| Molecular Weight | 556.98 g/mol |
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| Exact Mass | 556.16 |
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| IUPAC Name | [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol |
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| SMILES | COc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C27H24ClF3N6O2/c1-15-32-13-22(36(15)2)26(38,23-14-33-35-37(23)3)18-9-10-21-19(12-18)24(28)20(25(34-21)39-4)11-16-5-7-17(8-6-16)27(29,30)31/h5-10,12-14,38H,11H2,1-4H3 |
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| InChIKey | GPIRADWERUVWAO-UHFFFAOYSA-N |
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| XLogP | 4.96 |
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| TPSA | 90.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 556.98 |
| LogP ≤ 5 | 4.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (CID 74221264) is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is GPIRADWERUVWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N6O2/c1-15-32-13-22(36(15)2)26(38,23-14-33-35-37(23)3)18-9-10-21-19(12-18)24(28)20(25(34-21)39-4)11-16-5-7-17(8-6-16)27(29,30)31/h5-10,12-14,38H,11H2,1-4H3.
What are the key properties of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 556.98 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 74221264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).