3-[2-bromo-4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C26H21BrF3N3O4S — CID 136932220

About 3-[2-bromo-4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-bromo-4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136932220) has the molecular formula C26H21BrF3N3O4S and a molecular weight of 608.44 g/mol. Its IUPAC name is 3-[2-bromo-4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-bromo-4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 136932220
• Molecular Formula: C26H21BrF3N3O4S
• Molecular Weight: 608.44 g/mol
• Exact Mass: 607.04
• IUPAC Name: 3-[2-bromo-4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC1(C)Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2N(S(=O)(=O)c2ccc(-c3noc(=O)[nH]3)c(Br)c2)C1
• InChI: InChI=1S/C26H21BrF3N3O4S/c1-25(2)13-16-4-3-5-19(15-6-8-17(9-7-15)26(28,29)30)22(16)33(14-25)38(35,36)18-10-11-20(21(27)12-18)23-31-24(34)37-32-23/h3-12H,13-14H2,1-2H3,(H,31,32,34)
• InChIKey: APCVQOYAXKNIFA-UHFFFAOYSA-N
• XLogP: 6.26
• 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	608.44
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-bromo-4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136932220) is 3-[2-bromo-4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-bromo-4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-bromo-4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CC1(C)Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2N(S(=O)(=O)c2ccc(-c3noc(=O)[nH]3)c(Br)c2)C1.

What is the InChIKey of 3-[2-bromo-4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is APCVQOYAXKNIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrF3N3O4S/c1-25(2)13-16-4-3-5-19(15-6-8-17(9-7-15)26(28,29)30)22(16)33(14-25)38(35,36)18-10-11-20(21(27)12-18)23-31-24(34)37-32-23/h3-12H,13-14H2,1-2H3,(H,31,32,34).

What are the key properties of 3-[2-bromo-4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[2-bromo-4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 608.44 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-bromo-4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136932220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).