3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione

C18H13ClF2N6O4 — CID 155192282

About 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione

3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 155192282) has the molecular formula C18H13ClF2N6O4 and a molecular weight of 450.79 g/mol. Its IUPAC name is 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione
• PubChem CID: 155192282
• Molecular Formula: C18H13ClF2N6O4
• Molecular Weight: 450.79 g/mol
• Exact Mass: 450.07
• IUPAC Name: 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione
• SMILES: CN(Cc1ccc(-c2noc(C(F)(F)Cl)n2)cc1)c1c(NCc2ncon2)c(=O)c1=O
• InChI: InChI=1S/C18H13ClF2N6O4/c1-27(13-12(14(28)15(13)29)22-6-11-23-8-30-25-11)7-9-2-4-10(5-3-9)16-24-17(31-26-16)18(19,20)21/h2-5,8,22H,6-7H2,1H3
• InChIKey: GCVCICCIFONGKV-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 127.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.79
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 155192282) is 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione is CN(Cc1ccc(-c2noc(C(F)(F)Cl)n2)cc1)c1c(NCc2ncon2)c(=O)c1=O.

What is the InChIKey of 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione?

The InChIKey is GCVCICCIFONGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N6O4/c1-27(13-12(14(28)15(13)29)22-6-11-23-8-30-25-11)7-9-2-4-10(5-3-9)16-24-17(31-26-16)18(19,20)21/h2-5,8,22H,6-7H2,1H3.

What are the key properties of 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione?

3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 450.79 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2,4-oxadiazol-3-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155192282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).