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

C27H24F3N3O4S — CID 135926491

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

3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135926491) has the molecular formula C27H24F3N3O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-methylphenyl]-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-methylphenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 135926491
• Molecular Formula: C27H24F3N3O4S
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.14
• IUPAC Name: 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(S(=O)(=O)N2CC(C)(C)Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)ccc1-c1noc(=O)[nH]1
• InChI: InChI=1S/C27H24F3N3O4S/c1-16-12-21(9-10-22(16)24-31-25(34)37-32-24)38(35,36)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/h4-13H,14-15H2,1-3H3,(H,31,32,34)
• InChIKey: CPBXVJHQYGVWIZ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 96.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	5.80
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-methylphenyl]-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-methylphenyl]-4H-1,2,4-oxadiazol-5-one (CID 135926491) is 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-methylphenyl]-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-methylphenyl]-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-methylphenyl]-4H-1,2,4-oxadiazol-5-one is 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-methylphenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is CPBXVJHQYGVWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4S/c1-16-12-21(9-10-22(16)24-31-25(34)37-32-24)38(35,36)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/h4-13H,14-15H2,1-3H3,(H,31,32,34).

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

3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 543.57 g/mol, XLogP of 5.80, 4 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-methylphenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135926491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).