N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

C23H30F4N6O5 — CID 90243676

About N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (PubChem CID 90243676) has the molecular formula C23H30F4N6O5 and a molecular weight of 546.52 g/mol. Its IUPAC name is N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
• PubChem CID: 90243676
• Molecular Formula: C23H30F4N6O5
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.22
• IUPAC Name: N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
• SMILES: CN1CCN(C(=O)N2CCCN(c3c(F)cc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)CCO2)CC1
• InChI: InChI=1S/C23H30F4N6O5/c1-29-5-7-31(8-6-29)22(35)33-4-2-3-30(9-10-37-33)19-17(24)11-15(12-18(19)25)32-14-16(38-23(32)36)13-28-21(34)20(26)27/h11-12,16,20H,2-10,13-14H2,1H3,(H,28,34)/t16-/m0/s1
• InChIKey: PTMNDHRGDFLBFY-INIZCTEOSA-N
• XLogP: 1.48
• TPSA: 97.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

The IUPAC name of N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (CID 90243676) is N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.

What is the SMILES notation for N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

The canonical SMILES for N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is CN1CCN(C(=O)N2CCCN(c3c(F)cc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)CCO2)CC1.

What is the InChIKey of N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

The InChIKey is PTMNDHRGDFLBFY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30F4N6O5/c1-29-5-7-31(8-6-29)22(35)33-4-2-3-30(9-10-37-33)19-17(24)11-15(12-18(19)25)32-14-16(38-23(32)36)13-28-21(34)20(26)27/h11-12,16,20H,2-10,13-14H2,1H3,(H,28,34)/t16-/m0/s1.

What are the key properties of N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?

N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 546.52 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,6-oxadiazocan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 90243676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).