3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole

C20H15F6N3O — CID 58404482

IUPAC3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2nc(-c3ccc(N4CCC(F)(F)CC4)c(C(F)(F)F)c3)no2)cc1
InChIInChI=1S/C20H15F6N3O/c21-14-4-1-12(2-5-14)18-27-17(28-30-18)13-3-6-16(15(11-13)20(24,25)26)29-9-7-19(22,23)8-10-29/h1-6,11H,7-10H2
InChIKeyVGOHPXIHKQUSLC-UHFFFAOYSA-N
MW427.35 g/mol
LogP5.80
Rot. Bonds3

About 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole

3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 58404482) has the molecular formula C20H15F6N3O and a molecular weight of 427.35 g/mol. Its IUPAC name is 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID58404482
Molecular FormulaC20H15F6N3O
Molecular Weight427.35 g/mol
Exact Mass427.11
IUPAC Name3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2nc(-c3ccc(N4CCC(F)(F)CC4)c(C(F)(F)F)c3)no2)cc1
InChIInChI=1S/C20H15F6N3O/c21-14-4-1-12(2-5-14)18-27-17(28-30-18)13-3-6-16(15(11-13)20(24,25)26)29-9-7-19(22,23)8-10-29/h1-6,11H,7-10H2
InChIKeyVGOHPXIHKQUSLC-UHFFFAOYSA-N
XLogP5.80
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.35
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole (CID 58404482) is 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole is Fc1ccc(-c2nc(-c3ccc(N4CCC(F)(F)CC4)c(C(F)(F)F)c3)no2)cc1.
What is the InChIKey of 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is VGOHPXIHKQUSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O/c21-14-4-1-12(2-5-14)18-27-17(28-30-18)13-3-6-16(15(11-13)20(24,25)26)29-9-7-19(22,23)8-10-29/h1-6,11H,7-10H2.
What are the key properties of 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole?
3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 427.35 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 58404482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).