O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate

C23H23F4N5O4S — CID 25166508

About O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate

O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate (PubChem CID 25166508) has the molecular formula C23H23F4N5O4S and a molecular weight of 541.53 g/mol. Its IUPAC name is O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate.

Molecular Properties

• Compound Name: O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
• PubChem CID: 25166508
• Molecular Formula: C23H23F4N5O4S
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.14
• IUPAC Name: O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
• SMILES: COC(=S)N(C)C1CN(c2ccc(N3CCN(C(=O)c4ccc(C(F)(F)F)nc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C23H23F4N5O4S/c1-29(22(37)35-2)19-13-32(21(34)36-19)15-4-5-17(16(24)11-15)30-7-9-31(10-8-30)20(33)14-3-6-18(28-12-14)23(25,26)27/h3-6,11-12,19H,7-10,13H2,1-2H3
• InChIKey: MYPILBNYRDWZGU-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 78.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate?

The IUPAC name of O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate (CID 25166508) is O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate.

What is the SMILES notation for O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate?

The canonical SMILES for O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate is COC(=S)N(C)C1CN(c2ccc(N3CCN(C(=O)c4ccc(C(F)(F)F)nc4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate?

The InChIKey is MYPILBNYRDWZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5O4S/c1-29(22(37)35-2)19-13-32(21(34)36-19)15-4-5-17(16(24)11-15)30-7-9-31(10-8-30)20(33)14-3-6-18(28-12-14)23(25,26)27/h3-6,11-12,19H,7-10,13H2,1-2H3.

What are the key properties of O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate?

O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate has a molecular weight of 541.53 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate is sourced from PubChem (CID 25166508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).