tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate

C23H31F3N4O5 — CID 71133108

About tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 71133108) has the molecular formula C23H31F3N4O5 and a molecular weight of 500.52 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 71133108
• Molecular Formula: C23H31F3N4O5
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.22
• IUPAC Name: tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: CC1CN(c2ccc(N3CC(CNC(=O)C(F)F)OC3=O)cc2F)CC(C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H31F3N4O5/c1-13-10-28(11-14(2)30(13)22(33)35-23(3,4)5)18-7-6-15(8-17(18)24)29-12-16(34-21(29)32)9-27-20(31)19(25)26/h6-8,13-14,16,19H,9-12H2,1-5H3,(H,27,31)
• InChIKey: NNXGYNCLCGKLGN-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate (CID 71133108) is tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate is CC1CN(c2ccc(N3CC(CNC(=O)C(F)F)OC3=O)cc2F)CC(C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate?

The InChIKey is NNXGYNCLCGKLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O5/c1-13-10-28(11-14(2)30(13)22(33)35-23(3,4)5)18-7-6-15(8-17(18)24)29-12-16(34-21(29)32)9-27-20(31)19(25)26/h6-8,13-14,16,19H,9-12H2,1-5H3,(H,27,31).

What are the key properties of tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate?

tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 500.52 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 71133108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).