4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-[1-(ethoxyamino)propan-2-yl]-2-fluorobenzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)-2-methylpropan-2-yl]benzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)propan-2-yl]benzamide;(4E)-1-[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-4-methoxyiminobutan-1-one

C62H69F12N15O12 — CID 172961914

About 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-[1-(ethoxyamino)propan-2-yl]-2-fluorobenzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)-2-methylpropan-2-yl]benzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)propan-2-yl]benzamide;(4E)-1-[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-4-methoxyiminobutan-1-one

4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-[1-(ethoxyamino)propan-2-yl]-2-fluorobenzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)-2-methylpropan-2-yl]benzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)propan-2-yl]benzamide;(4E)-1-[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-4-methoxyiminobutan-1-one (PubChem CID 172961914) has the molecular formula C62H69F12N15O12 and a molecular weight of 1444.30 g/mol. Its IUPAC name is 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-[1-(ethoxyamino)propan-2-yl]-2-fluorobenzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)-2-methylpropan-2-yl]benzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)propan-2-yl]benzamide;(4E)-1-[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-4-methoxyiminobutan-1-one.

Molecular Properties

• Compound Name: 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-[1-(ethoxyamino)propan-2-yl]-2-fluorobenzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)-2-methylpropan-2-yl]benzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)propan-2-yl]benzamide;(4E)-1-[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-4-methoxyiminobutan-1-one
• PubChem CID: 172961914
• Molecular Formula: C62H69F12N15O12
• Molecular Weight: 1444.30 g/mol
• Exact Mass: 1443.51
• IUPAC Name: 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-[1-(ethoxyamino)propan-2-yl]-2-fluorobenzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)-2-methylpropan-2-yl]benzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)propan-2-yl]benzamide;(4E)-1-[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-4-methoxyiminobutan-1-one
• SMILES: CCONCC(C)NC(=O)c1ccc(-c2noc(C(C)(F)F)n2)cc1F.CO/N=C/CCC(=O)c1ccc(-c2noc(C(C)(F)F)n2)cc1F.CONCC(C)(C)NC(=O)c1ccc(-c2noc(C(C)(F)F)n2)cc1F.CONCC(C)NC(=O)c1ccc(-c2noc(C(C)(F)F)n2)cc1F
• InChI: InChI=1S/2C16H19F3N4O3.C15H17F3N4O3.C15H14F3N3O3/c1-15(2,8-20-25-4)22-13(24)10-6-5-9(7-11(10)17)12-21-14(26-23-12)16(3,18)19;1-4-25-20-8-9(2)21-14(24)11-6-5-10(7-12(11)17)13-22-15(26-23-13)16(3,18)19;1-8(7-19-24-3)20-13(23)10-5-4-9(6-11(10)16)12-21-14(25-22-12)15(2,17)18;1-15(17,18)14-20-13(21-24-14)9-5-6-10(11(16)8-9)12(22)4-3-7-19-23-2/h5-7,20H,8H2,1-4H3,(H,22,24);5-7,9,20H,4,8H2,1-3H3,(H,21,24);4-6,8,19H,7H2,1-3H3,(H,20,23);5-8H,3-4H2,1-2H3/b;;;19-7+
• InChIKey: SGBFZWDQUSFLHO-FIYRKPSOSA-N
• XLogP: 11.13
• TPSA: 345.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1444.30
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-[1-(ethoxyamino)propan-2-yl]-2-fluorobenzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)-2-methylpropan-2-yl]benzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)propan-2-yl]benzamide;(4E)-1-[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-4-methoxyiminobutan-1-one?

The IUPAC name of 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-[1-(ethoxyamino)propan-2-yl]-2-fluorobenzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)-2-methylpropan-2-yl]benzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)propan-2-yl]benzamide;(4E)-1-[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-4-methoxyiminobutan-1-one (CID 172961914) is 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-[1-(ethoxyamino)propan-2-yl]-2-fluorobenzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)-2-methylpropan-2-yl]benzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)propan-2-yl]benzamide;(4E)-1-[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-4-methoxyiminobutan-1-one.

What is the SMILES notation for 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-[1-(ethoxyamino)propan-2-yl]-2-fluorobenzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)-2-methylpropan-2-yl]benzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)propan-2-yl]benzamide;(4E)-1-[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-4-methoxyiminobutan-1-one?

The canonical SMILES for 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-[1-(ethoxyamino)propan-2-yl]-2-fluorobenzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)-2-methylpropan-2-yl]benzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)propan-2-yl]benzamide;(4E)-1-[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-4-methoxyiminobutan-1-one is CCONCC(C)NC(=O)c1ccc(-c2noc(C(C)(F)F)n2)cc1F.CO/N=C/CCC(=O)c1ccc(-c2noc(C(C)(F)F)n2)cc1F.CONCC(C)(C)NC(=O)c1ccc(-c2noc(C(C)(F)F)n2)cc1F.CONCC(C)NC(=O)c1ccc(-c2noc(C(C)(F)F)n2)cc1F.

What is the InChIKey of 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-[1-(ethoxyamino)propan-2-yl]-2-fluorobenzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)-2-methylpropan-2-yl]benzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)propan-2-yl]benzamide;(4E)-1-[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-4-methoxyiminobutan-1-one?

The InChIKey is SGBFZWDQUSFLHO-FIYRKPSOSA-N. The full InChI is InChI=1S/2C16H19F3N4O3.C15H17F3N4O3.C15H14F3N3O3/c1-15(2,8-20-25-4)22-13(24)10-6-5-9(7-11(10)17)12-21-14(26-23-12)16(3,18)19;1-4-25-20-8-9(2)21-14(24)11-6-5-10(7-12(11)17)13-22-15(26-23-13)16(3,18)19;1-8(7-19-24-3)20-13(23)10-5-4-9(6-11(10)16)12-21-14(25-22-12)15(2,17)18;1-15(17,18)14-20-13(21-24-14)9-5-6-10(11(16)8-9)12(22)4-3-7-19-23-2/h5-7,20H,8H2,1-4H3,(H,22,24);5-7,9,20H,4,8H2,1-3H3,(H,21,24);4-6,8,19H,7H2,1-3H3,(H,20,23);5-8H,3-4H2,1-2H3/b;;;19-7+.

What are the key properties of 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-[1-(ethoxyamino)propan-2-yl]-2-fluorobenzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)-2-methylpropan-2-yl]benzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)propan-2-yl]benzamide;(4E)-1-[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-4-methoxyiminobutan-1-one?

4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-[1-(ethoxyamino)propan-2-yl]-2-fluorobenzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)-2-methylpropan-2-yl]benzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)propan-2-yl]benzamide;(4E)-1-[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-4-methoxyiminobutan-1-one has a molecular weight of 1444.30 g/mol, XLogP of 11.13, 29 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-N-[1-(ethoxyamino)propan-2-yl]-2-fluorobenzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)-2-methylpropan-2-yl]benzamide;4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[1-(methoxyamino)propan-2-yl]benzamide;(4E)-1-[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-4-methoxyiminobutan-1-one is sourced from PubChem (CID 172961914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).