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

C20H11F6N5O4 — CID 155191876

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

3-[4-(trifluoromethoxy)anilino]-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 155191876) has the molecular formula C20H11F6N5O4 and a molecular weight of 499.33 g/mol. Its IUPAC name is 3-[4-(trifluoromethoxy)anilino]-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[4-(trifluoromethoxy)anilino]-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione
• PubChem CID: 155191876
• Molecular Formula: C20H11F6N5O4
• Molecular Weight: 499.33 g/mol
• Exact Mass: 499.07
• IUPAC Name: 3-[4-(trifluoromethoxy)anilino]-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione
• SMILES: O=c1c(NCc2ccc(-c3noc(C(F)(F)F)n3)cn2)c(Nc2ccc(OC(F)(F)F)cc2)c1=O
• InChI: InChI=1S/C20H11F6N5O4/c21-19(22,23)18-30-17(31-35-18)9-1-2-11(27-7-9)8-28-13-14(16(33)15(13)32)29-10-3-5-12(6-4-10)34-20(24,25)26/h1-7,28-29H,8H2
• InChIKey: JLEFVDXQCCOCAJ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 119.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.33
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-(trifluoromethoxy)anilino]-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione (CID 155191876) is 3-[4-(trifluoromethoxy)anilino]-4-[[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-[4-(trifluoromethoxy)anilino]-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[4-(trifluoromethoxy)anilino]-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccc(-c3noc(C(F)(F)F)n3)cn2)c(Nc2ccc(OC(F)(F)F)cc2)c1=O.

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

The InChIKey is JLEFVDXQCCOCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6N5O4/c21-19(22,23)18-30-17(31-35-18)9-1-2-11(27-7-9)8-28-13-14(16(33)15(13)32)29-10-3-5-12(6-4-10)34-20(24,25)26/h1-7,28-29H,8H2.

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

3-[4-(trifluoromethoxy)anilino]-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 499.33 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(trifluoromethoxy)anilino]-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155191876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).