2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-iodo-7-oxocyclohepta-1,3,5-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C19H15F3IN3O4 — CID 143554828

About 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-iodo-7-oxocyclohepta-1,3,5-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-iodo-7-oxocyclohepta-1,3,5-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 143554828) has the molecular formula C19H15F3IN3O4 and a molecular weight of 533.24 g/mol. Its IUPAC name is 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-iodo-7-oxocyclohepta-1,3,5-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-iodo-7-oxocyclohepta-1,3,5-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 143554828
• Molecular Formula: C19H15F3IN3O4
• Molecular Weight: 533.24 g/mol
• Exact Mass: 533.01
• IUPAC Name: 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-iodo-7-oxocyclohepta-1,3,5-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: O=C(NC[C@H]1CN(c2ccc(Nc3cccc(I)cc3=O)c(F)c2)C(=O)O1)C(F)F
• InChI: InChI=1S/C19H15F3IN3O4/c20-13-7-11(26-9-12(30-19(26)29)8-24-18(28)17(21)22)4-5-14(13)25-15-3-1-2-10(23)6-16(15)27/h1-7,12,17H,8-9H2,(H,24,28)(H,25,27)/t12-/m0/s1
• InChIKey: NMFISXJAUPVXOL-LBPRGKRZSA-N
• XLogP: 3.24
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.24
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-iodo-7-oxocyclohepta-1,3,5-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-iodo-7-oxocyclohepta-1,3,5-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 143554828) is 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-iodo-7-oxocyclohepta-1,3,5-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-iodo-7-oxocyclohepta-1,3,5-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-iodo-7-oxocyclohepta-1,3,5-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is O=C(NC[C@H]1CN(c2ccc(Nc3cccc(I)cc3=O)c(F)c2)C(=O)O1)C(F)F.

What is the InChIKey of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-iodo-7-oxocyclohepta-1,3,5-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is NMFISXJAUPVXOL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15F3IN3O4/c20-13-7-11(26-9-12(30-19(26)29)8-24-18(28)17(21)22)4-5-14(13)25-15-3-1-2-10(23)6-16(15)27/h1-7,12,17H,8-9H2,(H,24,28)(H,25,27)/t12-/m0/s1.

What are the key properties of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-iodo-7-oxocyclohepta-1,3,5-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-iodo-7-oxocyclohepta-1,3,5-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 533.24 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-iodo-7-oxocyclohepta-1,3,5-trien-1-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 143554828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).