About [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol (PubChem CID 91754524) has the molecular formula C27H26ClF3N4O3
and a molecular weight of 546.98 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol.
Molecular Properties
| Compound Name | [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol |
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| PubChem CID | 91754524 |
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| Molecular Formula | C27H26ClF3N4O3 |
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| Molecular Weight | 546.98 g/mol |
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| Exact Mass | 546.16 |
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| IUPAC Name | [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol |
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| SMILES | COc1nc2ccc(C(O)(c3cnnn3C)C3CCOCC3)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C27H26ClF3N4O3/c1-35-23(15-32-34-35)26(36,17-9-11-38-12-10-17)19-7-8-22-20(14-19)24(28)21(25(33-22)37-2)13-16-3-5-18(6-4-16)27(29,30)31/h3-8,14-15,17,36H,9-13H2,1-2H3 |
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| InChIKey | ORNNJXMFJQOZMO-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 82.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.98 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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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-methyltriazol-4-yl)-(oxan-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol (CID 91754524) is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol is COc1nc2ccc(C(O)(c3cnnn3C)C3CCOCC3)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-methyltriazol-4-yl)-(oxan-4-yl)methanol?
The InChIKey is ORNNJXMFJQOZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3/c1-35-23(15-32-34-35)26(36,17-9-11-38-12-10-17)19-7-8-22-20(14-19)24(28)21(25(33-22)37-2)13-16-3-5-18(6-4-16)27(29,30)31/h3-8,14-15,17,36H,9-13H2,1-2H3.
What are the key properties of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol?
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol has a molecular weight of 546.98 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-methyltriazol-4-yl)-(oxan-4-yl)methanol is sourced from PubChem (CID 91754524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).