N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

C22H22BrFN4O5 — CID 126264885

About N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (PubChem CID 126264885) has the molecular formula C22H22BrFN4O5 and a molecular weight of 521.34 g/mol. Its IUPAC name is N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
• PubChem CID: 126264885
• Molecular Formula: C22H22BrFN4O5
• Molecular Weight: 521.34 g/mol
• Exact Mass: 520.08
• IUPAC Name: N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
• SMILES: O=C(COc1ccccc1/C=N\NC(=O)C(=O)NC[C@@H]1CCCO1)Nc1ccc(Br)cc1F
• InChI: InChI=1S/C22H22BrFN4O5/c23-15-7-8-18(17(24)10-15)27-20(29)13-33-19-6-2-1-4-14(19)11-26-28-22(31)21(30)25-12-16-5-3-9-32-16/h1-2,4,6-8,10-11,16H,3,5,9,12-13H2,(H,25,30)(H,27,29)(H,28,31)/b26-11-/t16-/m0/s1
• InChIKey: ZMIUVODQGZKICI-DAVUGTCXSA-N
• XLogP: 2.35
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.34
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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 N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?

The IUPAC name of N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (CID 126264885) is N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?

The canonical SMILES for N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is O=C(COc1ccccc1/C=N\NC(=O)C(=O)NC[C@@H]1CCCO1)Nc1ccc(Br)cc1F.

What is the InChIKey of N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?

The InChIKey is ZMIUVODQGZKICI-DAVUGTCXSA-N. The full InChI is InChI=1S/C22H22BrFN4O5/c23-15-7-8-18(17(24)10-15)27-20(29)13-33-19-6-2-1-4-14(19)11-26-28-22(31)21(30)25-12-16-5-3-9-32-16/h1-2,4,6-8,10-11,16H,3,5,9,12-13H2,(H,25,30)(H,27,29)(H,28,31)/b26-11-/t16-/m0/s1.

What are the key properties of N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?

N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide has a molecular weight of 521.34 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 126264885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).