5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

C21H16F3N5O — CID 23644882

About 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 23644882) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
• PubChem CID: 23644882
• Molecular Formula: C21H16F3N5O
• Molecular Weight: 411.39 g/mol
• Exact Mass: 411.13
• IUPAC Name: 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
• SMILES: FC(F)(F)c1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
• InChI: InChI=1S/C21H16F3N5O/c22-21(23,24)16-3-5-17(6-4-16)27-20-29-28-19(30-20)18-9-12-26-13-15(18)2-1-14-7-10-25-11-8-14/h3-13H,1-2H2,(H,27,29)
• InChIKey: HMLHYQQXLLJWBY-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 76.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.39
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?

The IUPAC name of 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (CID 23644882) is 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.

What is the SMILES notation for 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?

The canonical SMILES for 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is FC(F)(F)c1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1.

What is the InChIKey of 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?

The InChIKey is HMLHYQQXLLJWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c22-21(23,24)16-3-5-17(6-4-16)27-20-29-28-19(30-20)18-9-12-26-13-15(18)2-1-14-7-10-25-11-8-14/h3-13H,1-2H2,(H,27,29).

What are the key properties of 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?

5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 411.39 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 23644882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).