2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol

C26H24F4N2O3S — CID 157297535

About 2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol

2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol (PubChem CID 157297535) has the molecular formula C26H24F4N2O3S and a molecular weight of 520.55 g/mol. Its IUPAC name is 2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol.

Molecular Properties

• Compound Name: 2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol
• PubChem CID: 157297535
• Molecular Formula: C26H24F4N2O3S
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.14
• IUPAC Name: 2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol
• SMILES: [H]/N=C(\CO)c1ccc(S(=O)(=O)N2CC(C)(C)Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1F
• InChI: InChI=1S/C26H24F4N2O3S/c1-25(2)13-18-11-17(16-3-6-19(7-4-16)26(28,29)30)5-10-24(18)32(15-25)36(34,35)20-8-9-21(22(27)12-20)23(31)14-33/h3-12,31,33H,13-15H2,1-2H3/b31-23+
• InChIKey: RZVACWIMKYFVAE-UQRQXUALSA-N
• XLogP: 5.65
• TPSA: 81.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol?

The IUPAC name of 2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol (CID 157297535) is 2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol.

What is the SMILES notation for 2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol?

The canonical SMILES for 2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol is [H]/N=C(\CO)c1ccc(S(=O)(=O)N2CC(C)(C)Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1F.

What is the InChIKey of 2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol?

The InChIKey is RZVACWIMKYFVAE-UQRQXUALSA-N. The full InChI is InChI=1S/C26H24F4N2O3S/c1-25(2)13-18-11-17(16-3-6-19(7-4-16)26(28,29)30)5-10-24(18)32(15-25)36(34,35)20-8-9-21(22(27)12-20)23(31)14-33/h3-12,31,33H,13-15H2,1-2H3/b31-23+.

What are the key properties of 2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol?

2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol has a molecular weight of 520.55 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-2-iminoethanol is sourced from PubChem (CID 157297535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).