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

C19H18F3NO3 — CID 6960447

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

methyl (4S)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6960447) has the molecular formula C19H18F3NO3 and a molecular weight of 365.35 g/mol. Its IUPAC name is methyl (4S)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6960447
• Molecular Formula: C19H18F3NO3
• Molecular Weight: 365.35 g/mol
• Exact Mass: 365.12
• IUPAC Name: methyl (4S)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: COC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C19H18F3NO3/c1-10-15(18(25)26-2)16(17-13(23-10)4-3-5-14(17)24)11-6-8-12(9-7-11)19(20,21)22/h6-9,15-16H,3-5H2,1-2H3/t15?,16-/m1/s1
• InChIKey: ZFJGOQZWEFCPDD-OEMAIJDKSA-N
• XLogP: 4.06
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.35
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl (4S)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6960447) is methyl (4S)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for methyl (4S)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(F)(F)F)cc1.

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

The InChIKey is ZFJGOQZWEFCPDD-OEMAIJDKSA-N. The full InChI is InChI=1S/C19H18F3NO3/c1-10-15(18(25)26-2)16(17-13(23-10)4-3-5-14(17)24)11-6-8-12(9-7-11)19(20,21)22/h6-9,15-16H,3-5H2,1-2H3/t15?,16-/m1/s1.

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

methyl (4S)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 365.35 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6960447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).