About [4-chloro-3-(5-chlorothiophen-2-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
[4-chloro-3-(5-chlorothiophen-2-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118005660) has the molecular formula C25H17Cl2F3N4O2S
and a molecular weight of 565.40 g/mol. Its IUPAC name is [4-chloro-3-(5-chlorothiophen-2-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
Molecular Properties
| Compound Name | [4-chloro-3-(5-chlorothiophen-2-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol |
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| PubChem CID | 118005660 |
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| Molecular Formula | C25H17Cl2F3N4O2S |
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| Molecular Weight | 565.40 g/mol |
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| Exact Mass | 564.04 |
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| IUPAC Name | [4-chloro-3-(5-chlorothiophen-2-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol |
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| SMILES | COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1ccc(Cl)s1 |
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| InChI | InChI=1S/C25H17Cl2F3N4O2S/c1-34-12-31-11-19(34)24(35,14-4-7-18(32-10-14)25(28,29)30)13-3-5-16-15(9-13)22(27)21(23(33-16)36-2)17-6-8-20(26)37-17/h3-12,35H,1-2H3 |
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| InChIKey | BBIUFZXYXDKCMK-UHFFFAOYSA-N |
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| XLogP | 6.71 |
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| TPSA | 73.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.40 |
| LogP ≤ 5 | 6.71 |
| 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-3-(5-chlorothiophen-2-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-3-(5-chlorothiophen-2-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118005660) is [4-chloro-3-(5-chlorothiophen-2-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-3-(5-chlorothiophen-2-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-3-(5-chlorothiophen-2-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1ccc(Cl)s1.
What is the InChIKey of [4-chloro-3-(5-chlorothiophen-2-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is BBIUFZXYXDKCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F3N4O2S/c1-34-12-31-11-19(34)24(35,14-4-7-18(32-10-14)25(28,29)30)13-3-5-16-15(9-13)22(27)21(23(33-16)36-2)17-6-8-20(26)37-17/h3-12,35H,1-2H3.
What are the key properties of [4-chloro-3-(5-chlorothiophen-2-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-3-(5-chlorothiophen-2-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 565.40 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(5-chlorothiophen-2-yl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118005660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).