methyl N-[[3-[3,5-difluoro-4-[4-[2-(pyridine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C25H28F2N6O6 — CID 77428622

About methyl N-[[3-[3,5-difluoro-4-[4-[2-(pyridine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

methyl N-[[3-[3,5-difluoro-4-[4-[2-(pyridine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 77428622) has the molecular formula C25H28F2N6O6 and a molecular weight of 546.53 g/mol. Its IUPAC name is methyl N-[[3-[3,5-difluoro-4-[4-[2-(pyridine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3-[3,5-difluoro-4-[4-[2-(pyridine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
• PubChem CID: 77428622
• Molecular Formula: C25H28F2N6O6
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.20
• IUPAC Name: methyl N-[[3-[3,5-difluoro-4-[4-[2-(pyridine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
• SMILES: COC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)C(C)NC(=O)c4cccnc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C25H28F2N6O6/c1-15(30-22(34)16-4-3-5-28-12-16)23(35)32-8-6-31(7-9-32)21-19(26)10-17(11-20(21)27)33-14-18(39-25(33)37)13-29-24(36)38-2/h3-5,10-12,15,18H,6-9,13-14H2,1-2H3,(H,29,36)(H,30,34)
• InChIKey: WOOVYQQBENSZMX-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 133.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	1.51
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'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[3,5-difluoro-4-[4-[2-(pyridine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The IUPAC name of methyl N-[[3-[3,5-difluoro-4-[4-[2-(pyridine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 77428622) is methyl N-[[3-[3,5-difluoro-4-[4-[2-(pyridine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

What is the SMILES notation for methyl N-[[3-[3,5-difluoro-4-[4-[2-(pyridine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?

The canonical SMILES for methyl N-[[3-[3,5-difluoro-4-[4-[2-(pyridine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is COC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)C(C)NC(=O)c4cccnc4)CC3)c(F)c2)C(=O)O1.

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

The InChIKey is WOOVYQQBENSZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O6/c1-15(30-22(34)16-4-3-5-28-12-16)23(35)32-8-6-31(7-9-32)21-19(26)10-17(11-20(21)27)33-14-18(39-25(33)37)13-29-24(36)38-2/h3-5,10-12,15,18H,6-9,13-14H2,1-2H3,(H,29,36)(H,30,34).

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

methyl N-[[3-[3,5-difluoro-4-[4-[2-(pyridine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 546.53 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3-[3,5-difluoro-4-[4-[2-(pyridine-3-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 77428622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).