5-[3,5-bis(trifluoromethyl)phenyl]-3-(2,3-dihydro-1H-indol-5-yl)-1,2,4-oxadiazole

C18H11F6N3O — CID 57403435

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-(2,3-dihydro-1H-indol-5-yl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2nc(-c3ccc4c(c3)CCN4)no2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11F6N3O/c19-17(20,21)12-6-11(7-13(8-12)18(22,23)24)16-26-15(27-28-16)10-1-2-14-9(5-10)3-4-25-14/h1-2,5-8,25H,3-4H2
InChIKeyJYOVUUZBOHQXHI-UHFFFAOYSA-N
MW399.29 g/mol
LogP5.41
Rot. Bonds2

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2,3-dihydro-1H-indol-5-yl)-1,2,4-oxadiazole

5-[3,5-bis(trifluoromethyl)phenyl]-3-(2,3-dihydro-1H-indol-5-yl)-1,2,4-oxadiazole (PubChem CID 57403435) has the molecular formula C18H11F6N3O and a molecular weight of 399.29 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2,3-dihydro-1H-indol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-(2,3-dihydro-1H-indol-5-yl)-1,2,4-oxadiazole
PubChem CID57403435
Molecular FormulaC18H11F6N3O
Molecular Weight399.29 g/mol
Exact Mass399.08
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-(2,3-dihydro-1H-indol-5-yl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2nc(-c3ccc4c(c3)CCN4)no2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11F6N3O/c19-17(20,21)12-6-11(7-13(8-12)18(22,23)24)16-26-15(27-28-16)10-1-2-14-9(5-10)3-4-25-14/h1-2,5-8,25H,3-4H2
InChIKeyJYOVUUZBOHQXHI-UHFFFAOYSA-N
XLogP5.41
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.29
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2,3-dihydro-1H-indol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2,3-dihydro-1H-indol-5-yl)-1,2,4-oxadiazole (CID 57403435) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2,3-dihydro-1H-indol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2,3-dihydro-1H-indol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2,3-dihydro-1H-indol-5-yl)-1,2,4-oxadiazole is FC(F)(F)c1cc(-c2nc(-c3ccc4c(c3)CCN4)no2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2,3-dihydro-1H-indol-5-yl)-1,2,4-oxadiazole?
The InChIKey is JYOVUUZBOHQXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3O/c19-17(20,21)12-6-11(7-13(8-12)18(22,23)24)16-26-15(27-28-16)10-1-2-14-9(5-10)3-4-25-14/h1-2,5-8,25H,3-4H2.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2,3-dihydro-1H-indol-5-yl)-1,2,4-oxadiazole?
5-[3,5-bis(trifluoromethyl)phenyl]-3-(2,3-dihydro-1H-indol-5-yl)-1,2,4-oxadiazole has a molecular weight of 399.29 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-(2,3-dihydro-1H-indol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 57403435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).