About [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
[4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 74223020) has the molecular formula C30H27ClF3N5O3
and a molecular weight of 598.03 g/mol. Its IUPAC name is [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
Molecular Properties
| Compound Name | [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol |
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| PubChem CID | 74223020 |
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| Molecular Formula | C30H27ClF3N5O3 |
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| Molecular Weight | 598.03 g/mol |
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| Exact Mass | 597.18 |
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| IUPAC Name | [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol |
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| SMILES | COCCN(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Oc1ccccc1 |
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| InChI | InChI=1S/C30H27ClF3N5O3/c1-38(13-14-41-3)28-27(42-21-7-5-4-6-8-21)26(31)22-15-19(9-11-23(22)37-28)29(40,25-17-35-18-39(25)2)20-10-12-24(36-16-20)30(32,33)34/h4-12,15-18,40H,13-14H2,1-3H3 |
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| InChIKey | VNLMKCKJADGMDH-UHFFFAOYSA-N |
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| XLogP | 6.19 |
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| TPSA | 85.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.03 |
| LogP ≤ 5 | 6.19 |
| 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-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 74223020) is [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is COCCN(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Oc1ccccc1.
What is the InChIKey of [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is VNLMKCKJADGMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N5O3/c1-38(13-14-41-3)28-27(42-21-7-5-4-6-8-21)26(31)22-15-19(9-11-23(22)37-28)29(40,25-17-35-18-39(25)2)20-10-12-24(36-16-20)30(32,33)34/h4-12,15-18,40H,13-14H2,1-3H3.
What are the key properties of [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 598.03 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[2-methoxyethyl(methyl)amino]-3-phenoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 74223020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).