[3-[3,5-difluoro-4-[4-[3-oxo-4-(pyridine-3-carbonylamino)butan-2-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate

C28H32F2N4O7 — CID 91527249

About [3-[3,5-difluoro-4-[4-[3-oxo-4-(pyridine-3-carbonylamino)butan-2-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate

[3-[3,5-difluoro-4-[4-[3-oxo-4-(pyridine-3-carbonylamino)butan-2-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate (PubChem CID 91527249) has the molecular formula C28H32F2N4O7 and a molecular weight of 574.58 g/mol. Its IUPAC name is [3-[3,5-difluoro-4-[4-[3-oxo-4-(pyridine-3-carbonylamino)butan-2-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate.

Molecular Properties

• Compound Name: [3-[3,5-difluoro-4-[4-[3-oxo-4-(pyridine-3-carbonylamino)butan-2-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate
• PubChem CID: 91527249
• Molecular Formula: C28H32F2N4O7
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.22
• IUPAC Name: [3-[3,5-difluoro-4-[4-[3-oxo-4-(pyridine-3-carbonylamino)butan-2-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate
• SMILES: CCOC(=O)OCC1CN(c2cc(F)c(N3CCC(C(C)C(=O)CNC(=O)c4cccnc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C28H32F2N4O7/c1-3-39-28(38)40-16-21-15-34(27(37)41-21)20-11-22(29)25(23(30)12-20)33-9-6-18(7-10-33)17(2)24(35)14-32-26(36)19-5-4-8-31-13-19/h4-5,8,11-13,17-18,21H,3,6-7,9-10,14-16H2,1-2H3,(H,32,36)
• InChIKey: NGSQSMBXOZWAMZ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3,5-difluoro-4-[4-[3-oxo-4-(pyridine-3-carbonylamino)butan-2-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate?

The IUPAC name of [3-[3,5-difluoro-4-[4-[3-oxo-4-(pyridine-3-carbonylamino)butan-2-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate (CID 91527249) is [3-[3,5-difluoro-4-[4-[3-oxo-4-(pyridine-3-carbonylamino)butan-2-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate.

What is the SMILES notation for [3-[3,5-difluoro-4-[4-[3-oxo-4-(pyridine-3-carbonylamino)butan-2-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate?

The canonical SMILES for [3-[3,5-difluoro-4-[4-[3-oxo-4-(pyridine-3-carbonylamino)butan-2-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate is CCOC(=O)OCC1CN(c2cc(F)c(N3CCC(C(C)C(=O)CNC(=O)c4cccnc4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of [3-[3,5-difluoro-4-[4-[3-oxo-4-(pyridine-3-carbonylamino)butan-2-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate?

The InChIKey is NGSQSMBXOZWAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O7/c1-3-39-28(38)40-16-21-15-34(27(37)41-21)20-11-22(29)25(23(30)12-20)33-9-6-18(7-10-33)17(2)24(35)14-32-26(36)19-5-4-8-31-13-19/h4-5,8,11-13,17-18,21H,3,6-7,9-10,14-16H2,1-2H3,(H,32,36).

What are the key properties of [3-[3,5-difluoro-4-[4-[3-oxo-4-(pyridine-3-carbonylamino)butan-2-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate?

[3-[3,5-difluoro-4-[4-[3-oxo-4-(pyridine-3-carbonylamino)butan-2-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate has a molecular weight of 574.58 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3,5-difluoro-4-[4-[3-oxo-4-(pyridine-3-carbonylamino)butan-2-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate is sourced from PubChem (CID 91527249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).