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

C20H22Br3Cl3FN5O4 — CID 87640992

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

N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trichloroacetamide (PubChem CID 87640992) has the molecular formula C20H22Br3Cl3FN5O4 and a molecular weight of 761.50 g/mol. Its IUPAC name is N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trichloroacetamide.

Molecular Properties

• Compound Name: N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trichloroacetamide
• PubChem CID: 87640992
• Molecular Formula: C20H22Br3Cl3FN5O4
• Molecular Weight: 761.50 g/mol
• Exact Mass: 756.83
• IUPAC Name: N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trichloroacetamide
• SMILES: CC(=O)NCC1CN(c2ccc(N3CCN(C(NC(=O)C(Cl)(Cl)Cl)C(Br)(Br)Br)C(F)C3)cc2)C(=O)O1
• InChI: InChI=1S/C20H22Br3Cl3FN5O4/c1-11(33)28-8-14-9-32(18(35)36-14)13-4-2-12(3-5-13)30-6-7-31(15(27)10-30)16(19(21,22)23)29-17(34)20(24,25)26/h2-5,14-16H,6-10H2,1H3,(H,28,33)(H,29,34)
• InChIKey: MMLQUXXFNPRTSY-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.50
LogP ≤ 5	4.22
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-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trichloroacetamide?

The IUPAC name of N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trichloroacetamide (CID 87640992) is N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trichloroacetamide.

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

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

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

The InChIKey is MMLQUXXFNPRTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br3Cl3FN5O4/c1-11(33)28-8-14-9-32(18(35)36-14)13-4-2-12(3-5-13)30-6-7-31(15(27)10-30)16(19(21,22)23)29-17(34)20(24,25)26/h2-5,14-16H,6-10H2,1H3,(H,28,33)(H,29,34).

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

N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trichloroacetamide has a molecular weight of 761.50 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluoropiperazin-1-yl]-2,2,2-tribromoethyl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 87640992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).