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

C21H16F3N5O — CID 23644879

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

5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 23644879) 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-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
• PubChem CID: 23644879
• Molecular Formula: C21H16F3N5O
• Molecular Weight: 411.39 g/mol
• Exact Mass: 411.13
• IUPAC Name: 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
• SMILES: FC(F)(F)c1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
• InChI: InChI=1S/C21H16F3N5O/c22-21(23,24)15-4-6-16(7-5-15)27-20-29-28-19(30-20)17-2-1-11-26-18(17)8-3-14-9-12-25-13-10-14/h1-2,4-7,9-13H,3,8H2,(H,27,29)
• InChIKey: ZYWSQVXTWKKPQW-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-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?

The IUPAC name of 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (CID 23644879) is 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.

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

The canonical SMILES for 5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is FC(F)(F)c1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1.

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

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

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

5-[2-(2-pyridin-4-ylethyl)-3-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-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 23644879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).