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

C21H16F3N5O — CID 23644858

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

5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 23644858) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
• PubChem CID: 23644858
• Molecular Formula: C21H16F3N5O
• Molecular Weight: 411.39 g/mol
• Exact Mass: 411.13
• IUPAC Name: 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
• SMILES: FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)c1
• InChI: InChI=1S/C21H16F3N5O/c22-21(23,24)15-3-1-4-16(13-15)27-20-29-28-19(30-20)17-5-2-10-26-18(17)7-6-14-8-11-25-12-9-14/h1-5,8-13H,6-7H2,(H,27,29)
• InChIKey: XXGLWBARAGWFCS-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-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?

The IUPAC name of 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (CID 23644858) is 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.

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

The canonical SMILES for 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is FC(F)(F)c1cccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)c1.

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

The InChIKey is XXGLWBARAGWFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c22-21(23,24)15-3-1-4-16(13-15)27-20-29-28-19(30-20)17-5-2-10-26-18(17)7-6-14-8-11-25-12-9-14/h1-5,8-13H,6-7H2,(H,27,29).

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

5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[3-(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-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 23644858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).