About [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118006254) has the molecular formula C26H22ClF3N6O2
and a molecular weight of 542.95 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.
Molecular Properties
| Compound Name | [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol |
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| PubChem CID | 118006254 |
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| Molecular Formula | C26H22ClF3N6O2 |
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| Molecular Weight | 542.95 g/mol |
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| Exact Mass | 542.14 |
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| IUPAC Name | [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol |
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| SMILES | COc1nc2ccc(C(O)(c3cncn3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C26H22ClF3N6O2/c1-35-14-31-12-21(35)25(37,22-13-32-34-36(22)2)17-8-9-20-18(11-17)23(27)19(24(33-20)38-3)10-15-4-6-16(7-5-15)26(28,29)30/h4-9,11-14,37H,10H2,1-3H3 |
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| InChIKey | SWORFFAWHSRREP-UHFFFAOYSA-N |
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| XLogP | 4.65 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.95 |
| LogP ≤ 5 | 4.65 |
| 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]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (CID 118006254) is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-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]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cncn3C)c3cnnn3C)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]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is SWORFFAWHSRREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N6O2/c1-35-14-31-12-21(35)25(37,22-13-32-34-36(22)2)17-8-9-20-18(11-17)23(27)19(24(33-20)38-3)10-15-4-6-16(7-5-15)26(28,29)30/h4-9,11-14,37H,10H2,1-3H3.
What are the key properties of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 542.95 g/mol, XLogP of 4.65, 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]-(3-methylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118006254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).