N-[(5S)-3-[3-fluoro-4-[6-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide

C20H15Cl3FN5O4 — CID 91142246

About N-[(5S)-3-[3-fluoro-4-[6-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide

N-[(5S)-3-[3-fluoro-4-[6-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide (PubChem CID 91142246) has the molecular formula C20H15Cl3FN5O4 and a molecular weight of 514.73 g/mol. Its IUPAC name is N-[(5S)-3-[3-fluoro-4-[6-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(5S)-3-[3-fluoro-4-[6-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide
• PubChem CID: 91142246
• Molecular Formula: C20H15Cl3FN5O4
• Molecular Weight: 514.73 g/mol
• Exact Mass: 513.02
• IUPAC Name: N-[(5S)-3-[3-fluoro-4-[6-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide
• SMILES: CC(=O)N(C)[C@@H]1CN(c2ccc(-c3ccc(-c4noc(C(Cl)(Cl)Cl)n4)nc3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C20H15Cl3FN5O4/c1-10(30)28(2)16-9-29(19(31)32-16)12-4-5-13(14(24)7-12)11-3-6-15(25-8-11)17-26-18(33-27-17)20(21,22)23/h3-8,16H,9H2,1-2H3/t16-/m0/s1
• InChIKey: DTKJBWATIAVYQX-INIZCTEOSA-N
• XLogP: 4.53
• TPSA: 101.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.73
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-3-[3-fluoro-4-[6-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide?

The IUPAC name of N-[(5S)-3-[3-fluoro-4-[6-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide (CID 91142246) is N-[(5S)-3-[3-fluoro-4-[6-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide.

What is the SMILES notation for N-[(5S)-3-[3-fluoro-4-[6-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide?

The canonical SMILES for N-[(5S)-3-[3-fluoro-4-[6-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide is CC(=O)N(C)[C@@H]1CN(c2ccc(-c3ccc(-c4noc(C(Cl)(Cl)Cl)n4)nc3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[(5S)-3-[3-fluoro-4-[6-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide?

The InChIKey is DTKJBWATIAVYQX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H15Cl3FN5O4/c1-10(30)28(2)16-9-29(19(31)32-16)12-4-5-13(14(24)7-12)11-3-6-15(25-8-11)17-26-18(33-27-17)20(21,22)23/h3-8,16H,9H2,1-2H3/t16-/m0/s1.

What are the key properties of N-[(5S)-3-[3-fluoro-4-[6-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide?

N-[(5S)-3-[3-fluoro-4-[6-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide has a molecular weight of 514.73 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-3-[3-fluoro-4-[6-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide is sourced from PubChem (CID 91142246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).