N-[[3-[3-fluoro-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide bromide

C25H25BrFN3O3 — CID 175567846

About N-[[3-[3-fluoro-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide bromide

N-[[3-[3-fluoro-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide bromide (PubChem CID 175567846) has the molecular formula C25H25BrFN3O3 and a molecular weight of 514.40 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide bromide.

Molecular Properties

• Compound Name: N-[[3-[3-fluoro-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide bromide
• PubChem CID: 175567846
• Molecular Formula: C25H25BrFN3O3
• Molecular Weight: 514.40 g/mol
• Exact Mass: 513.11
• IUPAC Name: N-[[3-[3-fluoro-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide bromide
• SMILES: CC(=O)NCC1CN(c2ccc(-c3cc[n+](Cc4ccc(C)cc4)cc3)c(F)c2)C(=O)O1.[Br-]
• InChI: InChI=1S/C25H24FN3O3.BrH/c1-17-3-5-19(6-4-17)15-28-11-9-20(10-12-28)23-8-7-21(13-24(23)26)29-16-22(32-25(29)31)14-27-18(2)30;/h3-13,22H,14-16H2,1-2H3;1H
• InChIKey: AAHSAUVZQRLHTN-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.40
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide bromide?

The IUPAC name of N-[[3-[3-fluoro-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide bromide (CID 175567846) is N-[[3-[3-fluoro-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide bromide.

What is the SMILES notation for N-[[3-[3-fluoro-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide bromide?

The canonical SMILES for N-[[3-[3-fluoro-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide bromide is CC(=O)NCC1CN(c2ccc(-c3cc[n+](Cc4ccc(C)cc4)cc3)c(F)c2)C(=O)O1.[Br-].

What is the InChIKey of N-[[3-[3-fluoro-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide bromide?

The InChIKey is AAHSAUVZQRLHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3.BrH/c1-17-3-5-19(6-4-17)15-28-11-9-20(10-12-28)23-8-7-21(13-24(23)26)29-16-22(32-25(29)31)14-27-18(2)30;/h3-13,22H,14-16H2,1-2H3;1H.

What are the key properties of N-[[3-[3-fluoro-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide bromide?

N-[[3-[3-fluoro-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide bromide has a molecular weight of 514.40 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-fluoro-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide bromide is sourced from PubChem (CID 175567846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).