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

C25H20F7NO3 — CID 11947863

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

(5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-ol (PubChem CID 11947863) has the molecular formula C25H20F7NO3 and a molecular weight of 515.43 g/mol. Its IUPAC name is (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-ol.

Molecular Properties

• Compound Name: (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-ol
• PubChem CID: 11947863
• Molecular Formula: C25H20F7NO3
• Molecular Weight: 515.43 g/mol
• Exact Mass: 515.13
• IUPAC Name: (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-ol
• SMILES: C[C@@H](O[C@H]1C[C@@H](O)c2c(ccc[n+]2[O-])[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H20F7NO3/c1-13(15-9-16(24(27,28)29)11-17(10-15)25(30,31)32)36-21-12-20(34)23-19(3-2-8-33(23)35)22(21)14-4-6-18(26)7-5-14/h2-11,13,20-22,34H,12H2,1H3/t13-,20-,21+,22+/m1/s1
• InChIKey: XOICMTQKLGAMHZ-TVKMXBCISA-N
• XLogP: 6.21
• TPSA: 56.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.43
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-ol (CID 11947863) is (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-ol.

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

The canonical SMILES for (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-ol is C[C@@H](O[C@H]1C[C@@H](O)c2c(ccc[n+]2[O-])[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is XOICMTQKLGAMHZ-TVKMXBCISA-N. The full InChI is InChI=1S/C25H20F7NO3/c1-13(15-9-16(24(27,28)29)11-17(10-15)25(30,31)32)36-21-12-20(34)23-19(3-2-8-33(23)35)22(21)14-4-6-18(26)7-5-14/h2-11,13,20-22,34H,12H2,1H3/t13-,20-,21+,22+/m1/s1.

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

(5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-ol has a molecular weight of 515.43 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-8-ol is sourced from PubChem (CID 11947863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).