ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C20H20F3NO3 — CID 6961473

About ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6961473) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6961473
• Molecular Formula: C20H20F3NO3
• Molecular Weight: 379.38 g/mol
• Exact Mass: 379.14
• IUPAC Name: ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H20F3NO3/c1-3-27-19(26)16-11(2)24-14-9-6-10-15(25)18(14)17(16)12-7-4-5-8-13(12)20(21,22)23/h4-5,7-8,16-17H,3,6,9-10H2,1-2H3/t16?,17-/m1/s1
• InChIKey: LKGKDTJEQLTSJV-ZYMOGRSISA-N
• XLogP: 4.45
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.38
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6961473) is ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

What is the SMILES notation for ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The canonical SMILES for ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1C(F)(F)F.

What is the InChIKey of ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The InChIKey is LKGKDTJEQLTSJV-ZYMOGRSISA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-3-27-19(26)16-11(2)24-14-9-6-10-15(25)18(14)17(16)12-7-4-5-8-13(12)20(21,22)23/h4-5,7-8,16-17H,3,6,9-10H2,1-2H3/t16?,17-/m1/s1.

What are the key properties of ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 379.38 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6961473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).