3-(4-fluorophenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,2,4-oxadiazole

C27H22FN3O3S — CID 11409175

IUPAC3-(4-fluorophenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,2,4-oxadiazole
SMILESCC(C)(c1cc(-c2cccc(-c3nc(-c4ccc(F)cc4)no3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C27H22FN3O3S/c1-27(2,35(3,32)33)21-15-19-8-5-13-29-24(19)23(16-21)18-6-4-7-20(14-18)26-30-25(31-34-26)17-9-11-22(28)12-10-17/h4-16H,1-3H3
InChIKeyGJEXYGNECTVBKE-UHFFFAOYSA-N
MW487.56 g/mol
LogP6.04
Rot. Bonds5

About 3-(4-fluorophenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,2,4-oxadiazole

3-(4-fluorophenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,2,4-oxadiazole (PubChem CID 11409175) has the molecular formula C27H22FN3O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,2,4-oxadiazole
PubChem CID11409175
Molecular FormulaC27H22FN3O3S
Molecular Weight487.56 g/mol
Exact Mass487.14
IUPAC Name3-(4-fluorophenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,2,4-oxadiazole
SMILESCC(C)(c1cc(-c2cccc(-c3nc(-c4ccc(F)cc4)no3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C27H22FN3O3S/c1-27(2,35(3,32)33)21-15-19-8-5-13-29-24(19)23(16-21)18-6-4-7-20(14-18)26-30-25(31-34-26)17-9-11-22(28)12-10-17/h4-16H,1-3H3
InChIKeyGJEXYGNECTVBKE-UHFFFAOYSA-N
XLogP6.04
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,2,4-oxadiazole (CID 11409175) is 3-(4-fluorophenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,2,4-oxadiazole is CC(C)(c1cc(-c2cccc(-c3nc(-c4ccc(F)cc4)no3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 3-(4-fluorophenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,2,4-oxadiazole?
The InChIKey is GJEXYGNECTVBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3S/c1-27(2,35(3,32)33)21-15-19-8-5-13-29-24(19)23(16-21)18-6-4-7-20(14-18)26-30-25(31-34-26)17-9-11-22(28)12-10-17/h4-16H,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,2,4-oxadiazole?
3-(4-fluorophenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,2,4-oxadiazole has a molecular weight of 487.56 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 11409175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).