[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium

C27H25F3N3O3S+ — CID 143907436

About [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium

[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium (PubChem CID 143907436) has the molecular formula C27H25F3N3O3S+ and a molecular weight of 528.58 g/mol. Its IUPAC name is [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium.

Molecular Properties

• Compound Name: [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium
• PubChem CID: 143907436
• Molecular Formula: C27H25F3N3O3S+
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.16
• IUPAC Name: [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium
• SMILES: Cc1cc([S+](O)N2CC(C)(C)Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)ccc1-c1noc(=O)[nH]1
• InChI: InChI=1S/C27H24F3N3O3S/c1-16-12-21(9-10-22(16)24-31-25(34)36-32-24)37(35)33-15-26(2,3)14-19-13-18(6-11-23(19)33)17-4-7-20(8-5-17)27(28,29)30/h4-13,35H,14-15H2,1-3H3/p+1
• InChIKey: LQJIHILYZCEYSV-UHFFFAOYSA-O
• XLogP: 6.48
• TPSA: 82.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium?

The IUPAC name of [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium (CID 143907436) is [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium.

What is the SMILES notation for [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium?

The canonical SMILES for [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium is Cc1cc([S+](O)N2CC(C)(C)Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)ccc1-c1noc(=O)[nH]1.

What is the InChIKey of [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium?

The InChIKey is LQJIHILYZCEYSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24F3N3O3S/c1-16-12-21(9-10-22(16)24-31-25(34)36-32-24)37(35)33-15-26(2,3)14-19-13-18(6-11-23(19)33)17-4-7-20(8-5-17)27(28,29)30/h4-13,35H,14-15H2,1-3H3/p+1.

What are the key properties of [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium?

[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium has a molecular weight of 528.58 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium is sourced from PubChem (CID 143907436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).