5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole

C26H22F3N3O — CID 25110273

IUPAC5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2nc(-c3ccc(CN4CCCC4)cc3)no2)ccc1-c1ccccc1
InChIInChI=1S/C26H22F3N3O/c27-26(28,29)23-16-21(12-13-22(23)19-6-2-1-3-7-19)25-30-24(31-33-25)20-10-8-18(9-11-20)17-32-14-4-5-15-32/h1-3,6-13,16H,4-5,14-15,17H2
InChIKeyYUKHIDFDEYAEEI-UHFFFAOYSA-N
MW449.48 g/mol
LogP6.69
Rot. Bonds5

About 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole

5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 25110273) has the molecular formula C26H22F3N3O and a molecular weight of 449.48 g/mol. Its IUPAC name is 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
PubChem CID25110273
Molecular FormulaC26H22F3N3O
Molecular Weight449.48 g/mol
Exact Mass449.17
IUPAC Name5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2nc(-c3ccc(CN4CCCC4)cc3)no2)ccc1-c1ccccc1
InChIInChI=1S/C26H22F3N3O/c27-26(28,29)23-16-21(12-13-22(23)19-6-2-1-3-7-19)25-30-24(31-33-25)20-10-8-18(9-11-20)17-32-14-4-5-15-32/h1-3,6-13,16H,4-5,14-15,17H2
InChIKeyYUKHIDFDEYAEEI-UHFFFAOYSA-N
XLogP6.69
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole (CID 25110273) is 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1cc(-c2nc(-c3ccc(CN4CCCC4)cc3)no2)ccc1-c1ccccc1.
What is the InChIKey of 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is YUKHIDFDEYAEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O/c27-26(28,29)23-16-21(12-13-22(23)19-6-2-1-3-7-19)25-30-24(31-33-25)20-10-8-18(9-11-20)17-32-14-4-5-15-32/h1-3,6-13,16H,4-5,14-15,17H2.
What are the key properties of 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 449.48 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25110273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).