[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate

C30H26F3N3O6 — CID 139969315

About [[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate

[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 139969315) has the molecular formula C30H26F3N3O6 and a molecular weight of 581.55 g/mol. Its IUPAC name is [[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 139969315
• Molecular Formula: C30H26F3N3O6
• Molecular Weight: 581.55 g/mol
• Exact Mass: 581.18
• IUPAC Name: [[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(COc2ccc(C(=O)N(OC(=O)C(F)(F)F)C(CC(=O)NO)Cc3ccccc3)cc2)c2ccccc2n1
• InChI: InChI=1S/C30H26F3N3O6/c1-19-15-22(25-9-5-6-10-26(25)34-19)18-41-24-13-11-21(12-14-24)28(38)36(42-29(39)30(31,32)33)23(17-27(37)35-40)16-20-7-3-2-4-8-20/h2-15,23,40H,16-18H2,1H3,(H,35,37)
• InChIKey: VJKXTNSBKZYFTL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate (CID 139969315) is [[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate is Cc1cc(COc2ccc(C(=O)N(OC(=O)C(F)(F)F)C(CC(=O)NO)Cc3ccccc3)cc2)c2ccccc2n1.

What is the InChIKey of [[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is VJKXTNSBKZYFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O6/c1-19-15-22(25-9-5-6-10-26(25)34-19)18-41-24-13-11-21(12-14-24)28(38)36(42-29(39)30(31,32)33)23(17-27(37)35-40)16-20-7-3-2-4-8-20/h2-15,23,40H,16-18H2,1H3,(H,35,37).

What are the key properties of [[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate?

[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 581.55 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139969315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).