N-[[3-[4-[4-(1-anilino-2,2,2-tribromoethyl)-3-fluoropiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C24H27Br3FN5O3 — CID 69351174

About N-[[3-[4-[4-(1-anilino-2,2,2-tribromoethyl)-3-fluoropiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[4-[4-(1-anilino-2,2,2-tribromoethyl)-3-fluoropiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 69351174) has the molecular formula C24H27Br3FN5O3 and a molecular weight of 692.22 g/mol. Its IUPAC name is N-[[3-[4-[4-(1-anilino-2,2,2-tribromoethyl)-3-fluoropiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-(1-anilino-2,2,2-tribromoethyl)-3-fluoropiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 69351174
• Molecular Formula: C24H27Br3FN5O3
• Molecular Weight: 692.22 g/mol
• Exact Mass: 688.96
• IUPAC Name: N-[[3-[4-[4-(1-anilino-2,2,2-tribromoethyl)-3-fluoropiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CN(c2ccc(N3CCN(C(Nc4ccccc4)C(Br)(Br)Br)C(F)C3)cc2)C(=O)O1
• InChI: InChI=1S/C24H27Br3FN5O3/c1-16(34)29-13-20-14-33(23(35)36-20)19-9-7-18(8-10-19)31-11-12-32(21(28)15-31)22(24(25,26)27)30-17-5-3-2-4-6-17/h2-10,20-22,30H,11-15H2,1H3,(H,29,34)
• InChIKey: JSYDDZSFYGXTEF-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.22
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-(1-anilino-2,2,2-tribromoethyl)-3-fluoropiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[3-[4-[4-(1-anilino-2,2,2-tribromoethyl)-3-fluoropiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 69351174) is N-[[3-[4-[4-(1-anilino-2,2,2-tribromoethyl)-3-fluoropiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[3-[4-[4-(1-anilino-2,2,2-tribromoethyl)-3-fluoropiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[3-[4-[4-(1-anilino-2,2,2-tribromoethyl)-3-fluoropiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc(N3CCN(C(Nc4ccccc4)C(Br)(Br)Br)C(F)C3)cc2)C(=O)O1.

What is the InChIKey of N-[[3-[4-[4-(1-anilino-2,2,2-tribromoethyl)-3-fluoropiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is JSYDDZSFYGXTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Br3FN5O3/c1-16(34)29-13-20-14-33(23(35)36-20)19-9-7-18(8-10-19)31-11-12-32(21(28)15-31)22(24(25,26)27)30-17-5-3-2-4-6-17/h2-10,20-22,30H,11-15H2,1H3,(H,29,34).

What are the key properties of N-[[3-[4-[4-(1-anilino-2,2,2-tribromoethyl)-3-fluoropiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[3-[4-[4-(1-anilino-2,2,2-tribromoethyl)-3-fluoropiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 692.22 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-(1-anilino-2,2,2-tribromoethyl)-3-fluoropiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 69351174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).