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

C26H21F4N3O3S — CID 136595173

IUPAC3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)c2ccc(-c3noc(=O)[nH]3)c(F)c2)C1
InChIInChI=1S/C26H21F4N3O3S/c1-25(2)13-17-11-16(15-3-6-18(7-4-15)26(28,29)30)5-10-22(17)33(14-25)37(35)19-8-9-20(21(27)12-19)23-31-24(34)36-32-23/h3-12H,13-14H2,1-2H3,(H,31,32,34)
InChIKeyXXKVFGMDVSSWEY-UHFFFAOYSA-N
MW531.53 g/mol
LogP5.97
Rot. Bonds4

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

3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-fluorophenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136595173) has the molecular formula C26H21F4N3O3S and a molecular weight of 531.53 g/mol. Its IUPAC name is 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-fluorophenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136595173
Molecular FormulaC26H21F4N3O3S
Molecular Weight531.53 g/mol
Exact Mass531.12
IUPAC Name3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)c2ccc(-c3noc(=O)[nH]3)c(F)c2)C1
InChIInChI=1S/C26H21F4N3O3S/c1-25(2)13-17-11-16(15-3-6-18(7-4-15)26(28,29)30)5-10-22(17)33(14-25)37(35)19-8-9-20(21(27)12-19)23-31-24(34)36-32-23/h3-12H,13-14H2,1-2H3,(H,31,32,34)
InChIKeyXXKVFGMDVSSWEY-UHFFFAOYSA-N
XLogP5.97
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135890410
3-{4'-Trifluoromethyl-6-[5-(4-trifluoromethyl-phenyl)-2,3-dihydro-indole-1-sulfonyl]-biphenyl-3-yl}-4H-[1,2,4]oxadiazol-5-one
CID 135924049
3-{4-[5-(4-trifluoromethyl-phenyl)-2,3-dihydro-indole-1-sulfonyl]-phenyl}-4H-[1,2,4]oxadiazol-5-one
CID 135924144
3-[2-cyclopropyl-4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135926483
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
3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
CID 135926490
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
3-[2-bromo-4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135926493
3-{4-[6-(4-Trifluoromethyl-phenyl)-3,4-dihydro-2H-quinolin-1-yl]-phenyl}-4H-[1,2,4]oxadiazol-5-one
CID 135926521
3-[2-cyclopropyl-4-[[6-[4-(1,1-difluoroethyl)phenyl]-3,3-dimethyl-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136931453
3-[4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
CID 136932218
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-fluorophenyl]-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]sulfinyl]-2-fluorophenyl]-4H-1,2,4-oxadiazol-5-one (CID 136595173) is 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-fluorophenyl]-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]sulfinyl]-2-fluorophenyl]-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]sulfinyl]-2-fluorophenyl]-4H-1,2,4-oxadiazol-5-one is CC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)c2ccc(-c3noc(=O)[nH]3)c(F)c2)C1.
What is the InChIKey of 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-fluorophenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is XXKVFGMDVSSWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O3S/c1-25(2)13-17-11-16(15-3-6-18(7-4-15)26(28,29)30)5-10-22(17)33(14-25)37(35)19-8-9-20(21(27)12-19)23-31-24(34)36-32-23/h3-12H,13-14H2,1-2H3,(H,31,32,34).
What are the key properties of 3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-fluorophenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-fluorophenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 531.53 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]sulfinyl]-2-fluorophenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136595173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).