About ethyl (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
ethyl (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate (PubChem CID 87889644) has the molecular formula C25H19F9N2O2
and a molecular weight of 550.42 g/mol. Its IUPAC name is ethyl (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate.
Molecular Properties
| Compound Name | ethyl (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate |
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| PubChem CID | 87889644 |
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| Molecular Formula | C25H19F9N2O2 |
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| Molecular Weight | 550.42 g/mol |
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| Exact Mass | 550.13 |
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| IUPAC Name | ethyl (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate |
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| SMILES | CCOC(=O)N1c2ccc(C(F)(F)F)cc2C(C(C#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C[C@@H]1CC |
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| InChI | InChI=1S/C25H19F9N2O2/c1-3-17-11-18(19-10-14(23(26,27)28)5-6-21(19)36(17)22(37)38-4-2)20(12-35)13-7-15(24(29,30)31)9-16(8-13)25(32,33)34/h5-11,17,20H,3-4H2,1-2H3/t17-,20?/m0/s1 |
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| InChIKey | FTSKYIJDBXFQAR-DIMJTDRSSA-N |
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| XLogP | 8.19 |
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| TPSA | 53.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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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 | 550.42 |
| LogP ≤ 5 | 8.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of ethyl (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate (CID 87889644) is ethyl (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2C(C(C#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C[C@@H]1CC.
What is the InChIKey of ethyl (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate?
The InChIKey is FTSKYIJDBXFQAR-DIMJTDRSSA-N. The full InChI is InChI=1S/C25H19F9N2O2/c1-3-17-11-18(19-10-14(23(26,27)28)5-6-21(19)36(17)22(37)38-4-2)20(12-35)13-7-15(24(29,30)31)9-16(8-13)25(32,33)34/h5-11,17,20H,3-4H2,1-2H3/t17-,20?/m0/s1.
What are the key properties of ethyl (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate?
ethyl (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate has a molecular weight of 550.42 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate is sourced from PubChem (CID 87889644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).