N-[[(5S)-3-[4-[ethyl-[2-[methoxy(1,3-oxazol-2-ylcarbamoyl)amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

C21H25F3N6O6 — CID 89072860

About N-[[(5S)-3-[4-[ethyl-[2-[methoxy(1,3-oxazol-2-ylcarbamoyl)amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

N-[[(5S)-3-[4-[ethyl-[2-[methoxy(1,3-oxazol-2-ylcarbamoyl)amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (PubChem CID 89072860) has the molecular formula C21H25F3N6O6 and a molecular weight of 514.46 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[ethyl-[2-[methoxy(1,3-oxazol-2-ylcarbamoyl)amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[ethyl-[2-[methoxy(1,3-oxazol-2-ylcarbamoyl)amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
• PubChem CID: 89072860
• Molecular Formula: C21H25F3N6O6
• Molecular Weight: 514.46 g/mol
• Exact Mass: 514.18
• IUPAC Name: N-[[(5S)-3-[4-[ethyl-[2-[methoxy(1,3-oxazol-2-ylcarbamoyl)amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
• SMILES: CCN(CCN(OC)C(=O)Nc1ncco1)c1ccc(N2C[C@H](CNC(=O)C(F)F)OC2=O)cc1F
• InChI: InChI=1S/C21H25F3N6O6/c1-3-28(7-8-30(34-2)20(32)27-19-25-6-9-35-19)16-5-4-13(10-15(16)22)29-12-14(36-21(29)33)11-26-18(31)17(23)24/h4-6,9-10,14,17H,3,7-8,11-12H2,1-2H3,(H,26,31)(H,25,27,32)/t14-/m0/s1
• InChIKey: IRGBIKZPLLHACW-AWEZNQCLSA-N
• XLogP: 2.44
• TPSA: 129.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[ethyl-[2-[methoxy(1,3-oxazol-2-ylcarbamoyl)amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

The IUPAC name of N-[[(5S)-3-[4-[ethyl-[2-[methoxy(1,3-oxazol-2-ylcarbamoyl)amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (CID 89072860) is N-[[(5S)-3-[4-[ethyl-[2-[methoxy(1,3-oxazol-2-ylcarbamoyl)amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.

What is the SMILES notation for N-[[(5S)-3-[4-[ethyl-[2-[methoxy(1,3-oxazol-2-ylcarbamoyl)amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

The canonical SMILES for N-[[(5S)-3-[4-[ethyl-[2-[methoxy(1,3-oxazol-2-ylcarbamoyl)amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is CCN(CCN(OC)C(=O)Nc1ncco1)c1ccc(N2C[C@H](CNC(=O)C(F)F)OC2=O)cc1F.

What is the InChIKey of N-[[(5S)-3-[4-[ethyl-[2-[methoxy(1,3-oxazol-2-ylcarbamoyl)amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

The InChIKey is IRGBIKZPLLHACW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25F3N6O6/c1-3-28(7-8-30(34-2)20(32)27-19-25-6-9-35-19)16-5-4-13(10-15(16)22)29-12-14(36-21(29)33)11-26-18(31)17(23)24/h4-6,9-10,14,17H,3,7-8,11-12H2,1-2H3,(H,26,31)(H,25,27,32)/t14-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[ethyl-[2-[methoxy(1,3-oxazol-2-ylcarbamoyl)amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

N-[[(5S)-3-[4-[ethyl-[2-[methoxy(1,3-oxazol-2-ylcarbamoyl)amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 514.46 g/mol, XLogP of 2.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[ethyl-[2-[methoxy(1,3-oxazol-2-ylcarbamoyl)amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 89072860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).