5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole

C16H6F9N3O — CID 22744077

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2nc(-c3cnccc3C(F)(F)F)no2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H6F9N3O/c17-14(18,19)8-3-7(4-9(5-8)15(20,21)22)13-27-12(28-29-13)10-6-26-2-1-11(10)16(23,24)25/h1-6H
InChIKeyCIRNBPLGFVSPOD-UHFFFAOYSA-N
MW427.23 g/mol
LogP5.86
Rot. Bonds2

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole

5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole (PubChem CID 22744077) has the molecular formula C16H6F9N3O and a molecular weight of 427.23 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
PubChem CID22744077
Molecular FormulaC16H6F9N3O
Molecular Weight427.23 g/mol
Exact Mass427.04
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2nc(-c3cnccc3C(F)(F)F)no2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H6F9N3O/c17-14(18,19)8-3-7(4-9(5-8)15(20,21)22)13-27-12(28-29-13)10-6-26-2-1-11(10)16(23,24)25/h1-6H
InChIKeyCIRNBPLGFVSPOD-UHFFFAOYSA-N
XLogP5.86
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.23
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole (CID 22744077) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole is FC(F)(F)c1cc(-c2nc(-c3cnccc3C(F)(F)F)no2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is CIRNBPLGFVSPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F9N3O/c17-14(18,19)8-3-7(4-9(5-8)15(20,21)22)13-27-12(28-29-13)10-6-26-2-1-11(10)16(23,24)25/h1-6H.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?
5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 427.23 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 22744077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).