3-(2,6-dichloroanilino)-4-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione

C20H10Cl2F4N4O3 — CID 155192012

About 3-(2,6-dichloroanilino)-4-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione

3-(2,6-dichloroanilino)-4-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 155192012) has the molecular formula C20H10Cl2F4N4O3 and a molecular weight of 501.22 g/mol. Its IUPAC name is 3-(2,6-dichloroanilino)-4-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-(2,6-dichloroanilino)-4-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione
• PubChem CID: 155192012
• Molecular Formula: C20H10Cl2F4N4O3
• Molecular Weight: 501.22 g/mol
• Exact Mass: 500.01
• IUPAC Name: 3-(2,6-dichloroanilino)-4-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione
• SMILES: O=c1c(NCc2ccc(-c3noc(C(F)(F)F)n3)c(F)c2)c(Nc2c(Cl)cccc2Cl)c1=O
• InChI: InChI=1S/C20H10Cl2F4N4O3/c21-10-2-1-3-11(22)13(10)28-15-14(16(31)17(15)32)27-7-8-4-5-9(12(23)6-8)18-29-19(33-30-18)20(24,25)26/h1-6,27-28H,7H2
• InChIKey: NCOUMAJUQKHKKO-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 97.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.22
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
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-(2,6-dichloroanilino)-4-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-(2,6-dichloroanilino)-4-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione (CID 155192012) is 3-(2,6-dichloroanilino)-4-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-(2,6-dichloroanilino)-4-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-(2,6-dichloroanilino)-4-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccc(-c3noc(C(F)(F)F)n3)c(F)c2)c(Nc2c(Cl)cccc2Cl)c1=O.

What is the InChIKey of 3-(2,6-dichloroanilino)-4-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione?

The InChIKey is NCOUMAJUQKHKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2F4N4O3/c21-10-2-1-3-11(22)13(10)28-15-14(16(31)17(15)32)27-7-8-4-5-9(12(23)6-8)18-29-19(33-30-18)20(24,25)26/h1-6,27-28H,7H2.

What are the key properties of 3-(2,6-dichloroanilino)-4-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione?

3-(2,6-dichloroanilino)-4-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 501.22 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichloroanilino)-4-[[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155192012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).