3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione

C13H7F3N4O3 — CID 155192078

About 3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione

3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 155192078) has the molecular formula C13H7F3N4O3 and a molecular weight of 324.22 g/mol. Its IUPAC name is 3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione
• PubChem CID: 155192078
• Molecular Formula: C13H7F3N4O3
• Molecular Weight: 324.22 g/mol
• Exact Mass: 324.05
• IUPAC Name: 3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione
• SMILES: O=c1cc(NCc2ccc(-c3noc(C(F)(F)F)n3)cn2)c1=O
• InChI: InChI=1S/C13H7F3N4O3/c14-13(15,16)12-19-11(20-23-12)6-1-2-7(17-4-6)5-18-8-3-9(21)10(8)22/h1-4,18H,5H2
• InChIKey: BCPHHQFDVQGTDW-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 97.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.22
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione (CID 155192078) is 3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione is O=c1cc(NCc2ccc(-c3noc(C(F)(F)F)n3)cn2)c1=O.

What is the InChIKey of 3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione?

The InChIKey is BCPHHQFDVQGTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4O3/c14-13(15,16)12-19-11(20-23-12)6-1-2-7(17-4-6)5-18-8-3-9(21)10(8)22/h1-4,18H,5H2.

What are the key properties of 3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione?

3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 324.22 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155192078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).