3-[[3-(3H-1,2,4-oxadiazol-2-ylmethyl)phenoxy]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C19H15F3N4O4 — CID 161015402

IUPAC3-[[3-(3H-1,2,4-oxadiazol-2-ylmethyl)phenoxy]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(-c2nc(COc3cccc(CN4CN=CO4)c3)no2)cc1
InChIInChI=1S/C19H15F3N4O4/c20-19(21,22)29-15-6-4-14(5-7-15)18-24-17(25-30-18)10-27-16-3-1-2-13(8-16)9-26-11-23-12-28-26/h1-8,12H,9-11H2
InChIKeyTXQRTRILGXPFOU-UHFFFAOYSA-N
MW420.35 g/mol
LogP3.95
Rot. Bonds7

About 3-[[3-(3H-1,2,4-oxadiazol-2-ylmethyl)phenoxy]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

3-[[3-(3H-1,2,4-oxadiazol-2-ylmethyl)phenoxy]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 161015402) has the molecular formula C19H15F3N4O4 and a molecular weight of 420.35 g/mol. Its IUPAC name is 3-[[3-(3H-1,2,4-oxadiazol-2-ylmethyl)phenoxy]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[3-(3H-1,2,4-oxadiazol-2-ylmethyl)phenoxy]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID161015402
Molecular FormulaC19H15F3N4O4
Molecular Weight420.35 g/mol
Exact Mass420.10
IUPAC Name3-[[3-(3H-1,2,4-oxadiazol-2-ylmethyl)phenoxy]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)Oc1ccc(-c2nc(COc3cccc(CN4CN=CO4)c3)no2)cc1
InChIInChI=1S/C19H15F3N4O4/c20-19(21,22)29-15-6-4-14(5-7-15)18-24-17(25-30-18)10-27-16-3-1-2-13(8-16)9-26-11-23-12-28-26/h1-8,12H,9-11H2
InChIKeyTXQRTRILGXPFOU-UHFFFAOYSA-N
XLogP3.95
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3H-1,2,4-oxadiazol-2-ylmethyl)phenoxy]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[[3-(3H-1,2,4-oxadiazol-2-ylmethyl)phenoxy]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 161015402) is 3-[[3-(3H-1,2,4-oxadiazol-2-ylmethyl)phenoxy]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[3-(3H-1,2,4-oxadiazol-2-ylmethyl)phenoxy]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[[3-(3H-1,2,4-oxadiazol-2-ylmethyl)phenoxy]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is FC(F)(F)Oc1ccc(-c2nc(COc3cccc(CN4CN=CO4)c3)no2)cc1.
What is the InChIKey of 3-[[3-(3H-1,2,4-oxadiazol-2-ylmethyl)phenoxy]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is TXQRTRILGXPFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O4/c20-19(21,22)29-15-6-4-14(5-7-15)18-24-17(25-30-18)10-27-16-3-1-2-13(8-16)9-26-11-23-12-28-26/h1-8,12H,9-11H2.
What are the key properties of 3-[[3-(3H-1,2,4-oxadiazol-2-ylmethyl)phenoxy]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
3-[[3-(3H-1,2,4-oxadiazol-2-ylmethyl)phenoxy]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 420.35 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3H-1,2,4-oxadiazol-2-ylmethyl)phenoxy]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 161015402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).