(7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium

C25H20F7NO2 — CID 59663845

About (7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium

(7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium (PubChem CID 59663845) has the molecular formula C25H20F7NO2 and a molecular weight of 499.43 g/mol. Its IUPAC name is (7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium.

Molecular Properties

• Compound Name: (7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium
• PubChem CID: 59663845
• Molecular Formula: C25H20F7NO2
• Molecular Weight: 499.43 g/mol
• Exact Mass: 499.14
• IUPAC Name: (7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium
• SMILES: C[C@H](O[C@H]1CCc2ccc[n+]([O-])c2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H20F7NO2/c1-14(17-11-18(24(27,28)29)13-19(12-17)25(30,31)32)35-21-9-6-16-3-2-10-33(34)23(16)22(21)15-4-7-20(26)8-5-15/h2-5,7-8,10-14,21-22H,6,9H2,1H3/t14-,21-,22+/m0/s1
• InChIKey: FMMURIPEXBHJPQ-JQOQJDEVSA-N
• XLogP: 6.72
• TPSA: 36.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.43
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium?

The IUPAC name of (7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium (CID 59663845) is (7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium.

What is the SMILES notation for (7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium?

The canonical SMILES for (7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium is C[C@H](O[C@H]1CCc2ccc[n+]([O-])c2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium?

The InChIKey is FMMURIPEXBHJPQ-JQOQJDEVSA-N. The full InChI is InChI=1S/C25H20F7NO2/c1-14(17-11-18(24(27,28)29)13-19(12-17)25(30,31)32)35-21-9-6-16-3-2-10-33(34)23(16)22(21)15-4-7-20(26)8-5-15/h2-5,7-8,10-14,21-22H,6,9H2,1H3/t14-,21-,22+/m0/s1.

What are the key properties of (7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium?

(7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium has a molecular weight of 499.43 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium is sourced from PubChem (CID 59663845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).