diethyl (4S,6S)-2-amino-4-(4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

C28H26F4N2O5 — CID 98066178

About diethyl (4S,6S)-2-amino-4-(4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

diethyl (4S,6S)-2-amino-4-(4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98066178) has the molecular formula C28H26F4N2O5 and a molecular weight of 546.52 g/mol. Its IUPAC name is diethyl (4S,6S)-2-amino-4-(4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4S,6S)-2-amino-4-(4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• PubChem CID: 98066178
• Molecular Formula: C28H26F4N2O5
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.18
• IUPAC Name: diethyl (4S,6S)-2-amino-4-(4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@@H](C(=O)OCC)CC2)[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C28H26F4N2O5/c1-3-38-26(36)19-12-13-20-22(24(19)35)21(15-8-10-17(29)11-9-15)23(27(37)39-4-2)25(33)34(20)18-7-5-6-16(14-18)28(30,31)32/h5-11,14,19,21H,3-4,12-13,33H2,1-2H3/t19-,21-/m0/s1
• InChIKey: PRNNFMKYIKMMKJ-FPOVZHCZSA-N
• XLogP: 4.98
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,6S)-2-amino-4-(4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The IUPAC name of diethyl (4S,6S)-2-amino-4-(4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98066178) is diethyl (4S,6S)-2-amino-4-(4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

What is the SMILES notation for diethyl (4S,6S)-2-amino-4-(4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The canonical SMILES for diethyl (4S,6S)-2-amino-4-(4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@@H](C(=O)OCC)CC2)[C@@H]1c1ccc(F)cc1.

What is the InChIKey of diethyl (4S,6S)-2-amino-4-(4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The InChIKey is PRNNFMKYIKMMKJ-FPOVZHCZSA-N. The full InChI is InChI=1S/C28H26F4N2O5/c1-3-38-26(36)19-12-13-20-22(24(19)35)21(15-8-10-17(29)11-9-15)23(27(37)39-4-2)25(33)34(20)18-7-5-6-16(14-18)28(30,31)32/h5-11,14,19,21H,3-4,12-13,33H2,1-2H3/t19-,21-/m0/s1.

What are the key properties of diethyl (4S,6S)-2-amino-4-(4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

diethyl (4S,6S)-2-amino-4-(4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 546.52 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4S,6S)-2-amino-4-(4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98066178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).