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

C26H24F3N3O — CID 143909936

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

5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazole (PubChem CID 143909936) has the molecular formula C26H24F3N3O and a molecular weight of 451.49 g/mol. Its IUPAC name is 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazole
• PubChem CID: 143909936
• Molecular Formula: C26H24F3N3O
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.19
• IUPAC Name: 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazole
• SMILES: FC(F)(F)c1cc(C2=NC(c3ccc(CN4CCCC4)cc3)NO2)ccc1-c1ccccc1
• InChI: InChI=1S/C26H24F3N3O/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/h1-3,6-13,16,24,31H,4-5,14-15,17H2
• InChIKey: YKSJWIZERONCCS-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 36.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazole?

The IUPAC name of 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazole (CID 143909936) is 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazole.

What is the SMILES notation for 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazole?

The canonical SMILES for 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazole is FC(F)(F)c1cc(C2=NC(c3ccc(CN4CCCC4)cc3)NO2)ccc1-c1ccccc1.

What is the InChIKey of 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazole?

The InChIKey is YKSJWIZERONCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O/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/h1-3,6-13,16,24,31H,4-5,14-15,17H2.

What are the key properties of 5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazole?

5-[4-phenyl-3-(trifluoromethyl)phenyl]-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazole has a molecular weight of 451.49 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 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]-2,3-dihydro-1,2,4-oxadiazole is sourced from PubChem (CID 143909936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).