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

C20H13F4N5O3 — CID 155191927

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

3-(4-fluoroanilino)-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 155191927) has the molecular formula C20H13F4N5O3 and a molecular weight of 447.35 g/mol. Its IUPAC name is 3-(4-fluoroanilino)-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-(4-fluoroanilino)-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 155191927
• Molecular Formula: C20H13F4N5O3
• Molecular Weight: 447.35 g/mol
• Exact Mass: 447.10
• IUPAC Name: 3-(4-fluoroanilino)-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CN(Cc1ccc(-c2noc(C(F)(F)F)n2)cn1)c1c(Nc2ccc(F)cc2)c(=O)c1=O
• InChI: InChI=1S/C20H13F4N5O3/c1-29(15-14(16(30)17(15)31)26-12-6-3-11(21)4-7-12)9-13-5-2-10(8-25-13)18-27-19(32-28-18)20(22,23)24/h2-8,26H,9H2,1H3
• InChIKey: HBURGTXVDOPRFV-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 101.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.35
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(4-fluoroanilino)-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione (CID 155191927) is 3-(4-fluoroanilino)-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione.

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

The canonical SMILES for 3-(4-fluoroanilino)-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione is CN(Cc1ccc(-c2noc(C(F)(F)F)n2)cn1)c1c(Nc2ccc(F)cc2)c(=O)c1=O.

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

The InChIKey is HBURGTXVDOPRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5O3/c1-29(15-14(16(30)17(15)31)26-12-6-3-11(21)4-7-12)9-13-5-2-10(8-25-13)18-27-19(32-28-18)20(22,23)24/h2-8,26H,9H2,1H3.

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

3-(4-fluoroanilino)-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 447.35 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoroanilino)-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155191927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).