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

C30H30F3N3O4S — CID 135926489

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

3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-(2-methylpropyl)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135926489) has the molecular formula C30H30F3N3O4S and a molecular weight of 585.65 g/mol. Its IUPAC name is 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-(2-methylpropyl)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-(2-methylpropyl)phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 135926489
• Molecular Formula: C30H30F3N3O4S
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.19
• IUPAC Name: 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-(2-methylpropyl)phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC(C)Cc1cc(S(=O)(=O)N2CC(C)(C)Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)ccc1-c1noc(=O)[nH]1
• InChI: InChI=1S/C30H30F3N3O4S/c1-18(2)13-21-15-24(10-11-25(21)27-34-28(37)40-35-27)41(38,39)36-17-29(3,4)16-22-14-20(7-12-26(22)36)19-5-8-23(9-6-19)30(31,32)33/h5-12,14-15,18H,13,16-17H2,1-4H3,(H,34,35,37)
• InChIKey: LGVGSWSCKUMKCV-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 96.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2-methylpropyl)phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-(2-methylpropyl)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135926489) is 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-(2-methylpropyl)phenyl]-4H-1,2,4-oxadiazol-5-one.

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

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

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

The InChIKey is LGVGSWSCKUMKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O4S/c1-18(2)13-21-15-24(10-11-25(21)27-34-28(37)40-35-27)41(38,39)36-17-29(3,4)16-22-14-20(7-12-26(22)36)19-5-8-23(9-6-19)30(31,32)33/h5-12,14-15,18H,13,16-17H2,1-4H3,(H,34,35,37).

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

3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-(2-methylpropyl)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 585.65 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 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-(2-methylpropyl)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135926489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).