3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one

C27H22F4N2O4S — CID 157297536

About 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one

3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one (PubChem CID 157297536) has the molecular formula C27H22F4N2O4S and a molecular weight of 546.54 g/mol. Its IUPAC name is 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one.

Molecular Properties

• Compound Name: 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one
• PubChem CID: 157297536
• Molecular Formula: C27H22F4N2O4S
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.12
• IUPAC Name: 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one
• SMILES: CC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)(=O)c2ccc(C3=NOC(=O)C3)c(F)c2)C1
• InChI: InChI=1S/C27H22F4N2O4S/c1-26(2)14-18-11-17(16-3-6-19(7-4-16)27(29,30)31)5-10-24(18)33(15-26)38(35,36)20-8-9-21(22(28)12-20)23-13-25(34)37-32-23/h3-12H,13-15H2,1-2H3
• InChIKey: PREOAHVSADOIBX-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one?

The IUPAC name of 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one (CID 157297536) is 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one.

What is the SMILES notation for 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one?

The canonical SMILES for 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one is CC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)(=O)c2ccc(C3=NOC(=O)C3)c(F)c2)C1.

What is the InChIKey of 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one?

The InChIKey is PREOAHVSADOIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N2O4S/c1-26(2)14-18-11-17(16-3-6-19(7-4-16)27(29,30)31)5-10-24(18)33(15-26)38(35,36)20-8-9-21(22(28)12-20)23-13-25(34)37-32-23/h3-12H,13-15H2,1-2H3.

What are the key properties of 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one?

3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one has a molecular weight of 546.54 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2-oxazol-5-one is sourced from PubChem (CID 157297536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).