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

C19H14ClF2N5O4 — CID 155708326

About 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2-oxazol-4-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-oxazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 155708326) has the molecular formula C19H14ClF2N5O4 and a molecular weight of 449.80 g/mol. Its IUPAC name is 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2-oxazol-4-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-oxazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione
• PubChem CID: 155708326
• Molecular Formula: C19H14ClF2N5O4
• Molecular Weight: 449.80 g/mol
• Exact Mass: 449.07
• IUPAC Name: 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2-oxazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione
• SMILES: CN(Cc1ccc(-c2noc(C(F)(F)Cl)n2)cc1)c1c(NCc2cnoc2)c(=O)c1=O
• InChI: InChI=1S/C19H14ClF2N5O4/c1-27(14-13(15(28)16(14)29)23-6-11-7-24-30-9-11)8-10-2-4-12(5-3-10)17-25-18(31-26-17)19(20,21)22/h2-5,7,9,23H,6,8H2,1H3
• InChIKey: JEHLAKBFYKNHAL-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 114.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.80
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-oxazol-4-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-oxazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 155708326) is 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2-oxazol-4-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-oxazol-4-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-oxazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione is CN(Cc1ccc(-c2noc(C(F)(F)Cl)n2)cc1)c1c(NCc2cnoc2)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-oxazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione?

The InChIKey is JEHLAKBFYKNHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N5O4/c1-27(14-13(15(28)16(14)29)23-6-11-7-24-30-9-11)8-10-2-4-12(5-3-10)17-25-18(31-26-17)19(20,21)22/h2-5,7,9,23H,6,8H2,1H3.

What are the key properties of 3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(1,2-oxazol-4-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-oxazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 449.80 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-oxazol-4-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155708326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).