N-[(1R)-1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]benzamide

C25H27Br3FN5O4 — CID 69345785

About N-[(1R)-1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]benzamide

N-[(1R)-1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]benzamide (PubChem CID 69345785) has the molecular formula C25H27Br3FN5O4 and a molecular weight of 720.23 g/mol. Its IUPAC name is N-[(1R)-1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]benzamide
• PubChem CID: 69345785
• Molecular Formula: C25H27Br3FN5O4
• Molecular Weight: 720.23 g/mol
• Exact Mass: 716.96
• IUPAC Name: N-[(1R)-1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]benzamide
• SMILES: CC(=O)NCC1CN(c2ccc(N3CCN([C@@H](NC(=O)c4ccccc4)C(Br)(Br)Br)C(F)C3)cc2)C(=O)O1
• InChI: InChI=1S/C25H27Br3FN5O4/c1-16(35)30-13-20-14-34(24(37)38-20)19-9-7-18(8-10-19)32-11-12-33(21(29)15-32)23(25(26,27)28)31-22(36)17-5-3-2-4-6-17/h2-10,20-21,23H,11-15H2,1H3,(H,30,35)(H,31,36)/t20?,21?,23-/m1/s1
• InChIKey: AONFIQXFOHJENJ-YDPRHXJPSA-N
• XLogP: 4.16
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.23
LogP ≤ 5	4.16
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-[(1R)-1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]benzamide?

The IUPAC name of N-[(1R)-1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]benzamide (CID 69345785) is N-[(1R)-1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]benzamide.

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

The canonical SMILES for N-[(1R)-1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]benzamide is CC(=O)NCC1CN(c2ccc(N3CCN([C@@H](NC(=O)c4ccccc4)C(Br)(Br)Br)C(F)C3)cc2)C(=O)O1.

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

The InChIKey is AONFIQXFOHJENJ-YDPRHXJPSA-N. The full InChI is InChI=1S/C25H27Br3FN5O4/c1-16(35)30-13-20-14-34(24(37)38-20)19-9-7-18(8-10-19)32-11-12-33(21(29)15-32)23(25(26,27)28)31-22(36)17-5-3-2-4-6-17/h2-10,20-21,23H,11-15H2,1H3,(H,30,35)(H,31,36)/t20?,21?,23-/m1/s1.

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

N-[(1R)-1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]benzamide has a molecular weight of 720.23 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]benzamide is sourced from PubChem (CID 69345785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).