N-[[3-[4-[3-fluoro-4-[(1R)-2,2,2-tribromo-1-formamidoethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C19H23Br3FN5O4 — CID 87793255

About N-[[3-[4-[3-fluoro-4-[(1R)-2,2,2-tribromo-1-formamidoethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[4-[3-fluoro-4-[(1R)-2,2,2-tribromo-1-formamidoethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 87793255) has the molecular formula C19H23Br3FN5O4 and a molecular weight of 644.13 g/mol. Its IUPAC name is N-[[3-[4-[3-fluoro-4-[(1R)-2,2,2-tribromo-1-formamidoethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[4-[3-fluoro-4-[(1R)-2,2,2-tribromo-1-formamidoethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 87793255
• Molecular Formula: C19H23Br3FN5O4
• Molecular Weight: 644.13 g/mol
• Exact Mass: 640.93
• IUPAC Name: N-[[3-[4-[3-fluoro-4-[(1R)-2,2,2-tribromo-1-formamidoethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CN(c2ccc(N3CCN([C@@H](NC=O)C(Br)(Br)Br)C(F)C3)cc2)C(=O)O1
• InChI: InChI=1S/C19H23Br3FN5O4/c1-12(30)24-8-15-9-28(18(31)32-15)14-4-2-13(3-5-14)26-6-7-27(16(23)10-26)17(25-11-29)19(20,21)22/h2-5,11,15-17H,6-10H2,1H3,(H,24,30)(H,25,29)/t15?,16?,17-/m1/s1
• InChIKey: JDWHVRLDXKOKCM-OFLPRAFFSA-N
• XLogP: 2.48
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.13
LogP ≤ 5	2.48
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': 'aldehyde', '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-[3-fluoro-4-[(1R)-2,2,2-tribromo-1-formamidoethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[3-[4-[3-fluoro-4-[(1R)-2,2,2-tribromo-1-formamidoethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 87793255) is N-[[3-[4-[3-fluoro-4-[(1R)-2,2,2-tribromo-1-formamidoethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[3-[4-[3-fluoro-4-[(1R)-2,2,2-tribromo-1-formamidoethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[3-[4-[3-fluoro-4-[(1R)-2,2,2-tribromo-1-formamidoethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc(N3CCN([C@@H](NC=O)C(Br)(Br)Br)C(F)C3)cc2)C(=O)O1.

What is the InChIKey of N-[[3-[4-[3-fluoro-4-[(1R)-2,2,2-tribromo-1-formamidoethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is JDWHVRLDXKOKCM-OFLPRAFFSA-N. The full InChI is InChI=1S/C19H23Br3FN5O4/c1-12(30)24-8-15-9-28(18(31)32-15)14-4-2-13(3-5-14)26-6-7-27(16(23)10-26)17(25-11-29)19(20,21)22/h2-5,11,15-17H,6-10H2,1H3,(H,24,30)(H,25,29)/t15?,16?,17-/m1/s1.

What are the key properties of N-[[3-[4-[3-fluoro-4-[(1R)-2,2,2-tribromo-1-formamidoethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[3-[4-[3-fluoro-4-[(1R)-2,2,2-tribromo-1-formamidoethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 644.13 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[3-fluoro-4-[(1R)-2,2,2-tribromo-1-formamidoethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 87793255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).