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

C27H24F3N3O4S — CID 136932234

IUPAC3-[4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(S(=O)(=O)N2CC(C)(C)Cc3cccc(-c4ccc(C(F)(F)F)cc4)c32)ccc1-c1noc(=O)[nH]1
InChIInChI=1S/C27H24F3N3O4S/c1-16-13-20(11-12-21(16)24-31-25(34)37-32-24)38(35,36)33-15-26(2,3)14-18-5-4-6-22(23(18)33)17-7-9-19(10-8-17)27(28,29)30/h4-13H,14-15H2,1-3H3,(H,31,32,34)
InChIKeyAMDIPNMJFBJQPP-UHFFFAOYSA-N
MW543.57 g/mol
LogP5.80
Rot. Bonds4

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

3-[4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136932234) has the molecular formula C27H24F3N3O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is 3-[4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136932234
Molecular FormulaC27H24F3N3O4S
Molecular Weight543.57 g/mol
Exact Mass543.14
IUPAC Name3-[4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(S(=O)(=O)N2CC(C)(C)Cc3cccc(-c4ccc(C(F)(F)F)cc4)c32)ccc1-c1noc(=O)[nH]1
InChIInChI=1S/C27H24F3N3O4S/c1-16-13-20(11-12-21(16)24-31-25(34)37-32-24)38(35,36)33-15-26(2,3)14-18-5-4-6-22(23(18)33)17-7-9-19(10-8-17)27(28,29)30/h4-13H,14-15H2,1-3H3,(H,31,32,34)
InChIKeyAMDIPNMJFBJQPP-UHFFFAOYSA-N
XLogP5.80
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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
3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136634602
1-(3,4-dimethylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 43008778
1-(2-chlorophenyl)-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea
CID 135797229
4-bromo-3-chlorobenzenesulfonyl chloride;1-(4-bromo-3-chlorophenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole;2-chloro-N'-hydroxy-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzenecarboximidamide;2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile;3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one;methanamine;5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indole;hydrochloride
CID 158816313
6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine
CID 122218585
3-[2-chloro-4-[[3,3-dimethyl-5-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136595128
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indole
CID 173181513
[3-[6-(4-tert-butylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazol-5-yl]methanol
CID 59618753
5-prop-1-en-2-yl-3-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazole
CID 87197568
2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
CID 143321681
5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 92726377

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3,3-dimethyl-8-[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-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one (CID 136932234) is 3-[4-[[3,3-dimethyl-8-[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-8-[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-8-[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)Cc3cccc(-c4ccc(C(F)(F)F)cc4)c32)ccc1-c1noc(=O)[nH]1.
What is the InChIKey of 3-[4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is AMDIPNMJFBJQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4S/c1-16-13-20(11-12-21(16)24-31-25(34)37-32-24)38(35,36)33-15-26(2,3)14-18-5-4-6-22(23(18)33)17-7-9-19(10-8-17)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-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[[3,3-dimethyl-8-[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-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136932234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).