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

C25H29F2N5O7 — CID 91415993

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

[3-[3,5-difluoro-4-[4-[1-hydroxy-2-(pyridine-3-carbonylamino)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate (PubChem CID 91415993) has the molecular formula C25H29F2N5O7 and a molecular weight of 549.53 g/mol. Its IUPAC name is [3-[3,5-difluoro-4-[4-[1-hydroxy-2-(pyridine-3-carbonylamino)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate.

Molecular Properties

• Compound Name: [3-[3,5-difluoro-4-[4-[1-hydroxy-2-(pyridine-3-carbonylamino)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate
• PubChem CID: 91415993
• Molecular Formula: C25H29F2N5O7
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.20
• IUPAC Name: [3-[3,5-difluoro-4-[4-[1-hydroxy-2-(pyridine-3-carbonylamino)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate
• SMILES: CCOC(=O)OCC1CN(c2cc(F)c(N3CCN(C(O)CNC(=O)c4cccnc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C25H29F2N5O7/c1-2-37-25(36)38-15-18-14-32(24(35)39-18)17-10-19(26)22(20(27)11-17)31-8-6-30(7-9-31)21(33)13-29-23(34)16-4-3-5-28-12-16/h3-5,10-12,18,21,33H,2,6-9,13-15H2,1H3,(H,29,34)
• InChIKey: DTAKOYBCNUQGGO-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 133.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[1-hydroxy-2-(pyridine-3-carbonylamino)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate?

The IUPAC name of [3-[3,5-difluoro-4-[4-[1-hydroxy-2-(pyridine-3-carbonylamino)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate (CID 91415993) is [3-[3,5-difluoro-4-[4-[1-hydroxy-2-(pyridine-3-carbonylamino)ethyl]piperazin-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-[1-hydroxy-2-(pyridine-3-carbonylamino)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate?

The canonical SMILES for [3-[3,5-difluoro-4-[4-[1-hydroxy-2-(pyridine-3-carbonylamino)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate is CCOC(=O)OCC1CN(c2cc(F)c(N3CCN(C(O)CNC(=O)c4cccnc4)CC3)c(F)c2)C(=O)O1.

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

The InChIKey is DTAKOYBCNUQGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O7/c1-2-37-25(36)38-15-18-14-32(24(35)39-18)17-10-19(26)22(20(27)11-17)31-8-6-30(7-9-31)21(33)13-29-23(34)16-4-3-5-28-12-16/h3-5,10-12,18,21,33H,2,6-9,13-15H2,1H3,(H,29,34).

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

[3-[3,5-difluoro-4-[4-[1-hydroxy-2-(pyridine-3-carbonylamino)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate has a molecular weight of 549.53 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3,5-difluoro-4-[4-[1-hydroxy-2-(pyridine-3-carbonylamino)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate is sourced from PubChem (CID 91415993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).