tris(N-[[(5S)-3-(3,5-difluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide);(5R)-3-(3,5-difluoro-4-methylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-oxazolidin-2-one

C53H55F8N9O11 — CID 160853347

About tris(N-[[(5S)-3-(3,5-difluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide);(5R)-3-(3,5-difluoro-4-methylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-oxazolidin-2-one

tris(N-[[(5S)-3-(3,5-difluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide);(5R)-3-(3,5-difluoro-4-methylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 160853347) has the molecular formula C53H55F8N9O11 and a molecular weight of 1146.06 g/mol. Its IUPAC name is tris(N-[[(5S)-3-(3,5-difluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide);(5R)-3-(3,5-difluoro-4-methylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: tris(N-[[(5S)-3-(3,5-difluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide);(5R)-3-(3,5-difluoro-4-methylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-oxazolidin-2-one
• PubChem CID: 160853347
• Molecular Formula: C53H55F8N9O11
• Molecular Weight: 1146.06 g/mol
• Exact Mass: 1145.39
• IUPAC Name: tris(N-[[(5S)-3-(3,5-difluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide);(5R)-3-(3,5-difluoro-4-methylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-oxazolidin-2-one
• SMILES: CC(=O)NC[C@H]1CN(c2cc(F)c(C)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2cc(F)c(C)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2cc(F)c(C)c(F)c2)C(=O)O1.Cc1c(F)cc(N2C[C@H](Cn3cccn3)OC2=O)cc1F
• InChI: InChI=1S/C14H13F2N3O2.3C13H14F2N2O3/c1-9-12(15)5-10(6-13(9)16)19-8-11(21-14(19)20)7-18-4-2-3-17-18;3*1-7-11(14)3-9(4-12(7)15)17-6-10(20-13(17)19)5-16-8(2)18/h2-6,11H,7-8H2,1H3;3*3-4,10H,5-6H2,1-2H3,(H,16,18)/t11-;3*10-/m0000/s1
• InChIKey: SJNYDLPCADIQLV-OBBMDYFTSA-N
• XLogP: 7.70
• TPSA: 223.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.06
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(N-[[(5S)-3-(3,5-difluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide);(5R)-3-(3,5-difluoro-4-methylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-oxazolidin-2-one?

The IUPAC name of tris(N-[[(5S)-3-(3,5-difluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide);(5R)-3-(3,5-difluoro-4-methylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 160853347) is tris(N-[[(5S)-3-(3,5-difluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide);(5R)-3-(3,5-difluoro-4-methylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-oxazolidin-2-one.

What is the SMILES notation for tris(N-[[(5S)-3-(3,5-difluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide);(5R)-3-(3,5-difluoro-4-methylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-oxazolidin-2-one?

The canonical SMILES for tris(N-[[(5S)-3-(3,5-difluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide);(5R)-3-(3,5-difluoro-4-methylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-oxazolidin-2-one is CC(=O)NC[C@H]1CN(c2cc(F)c(C)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2cc(F)c(C)c(F)c2)C(=O)O1.CC(=O)NC[C@H]1CN(c2cc(F)c(C)c(F)c2)C(=O)O1.Cc1c(F)cc(N2C[C@H](Cn3cccn3)OC2=O)cc1F.

What is the InChIKey of tris(N-[[(5S)-3-(3,5-difluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide);(5R)-3-(3,5-difluoro-4-methylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-oxazolidin-2-one?

The InChIKey is SJNYDLPCADIQLV-OBBMDYFTSA-N. The full InChI is InChI=1S/C14H13F2N3O2.3C13H14F2N2O3/c1-9-12(15)5-10(6-13(9)16)19-8-11(21-14(19)20)7-18-4-2-3-17-18;3*1-7-11(14)3-9(4-12(7)15)17-6-10(20-13(17)19)5-16-8(2)18/h2-6,11H,7-8H2,1H3;3*3-4,10H,5-6H2,1-2H3,(H,16,18)/t11-;3*10-/m0000/s1.

What are the key properties of tris(N-[[(5S)-3-(3,5-difluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide);(5R)-3-(3,5-difluoro-4-methylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-oxazolidin-2-one?

tris(N-[[(5S)-3-(3,5-difluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide);(5R)-3-(3,5-difluoro-4-methylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 1146.06 g/mol, XLogP of 7.70, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tris(N-[[(5S)-3-(3,5-difluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide);(5R)-3-(3,5-difluoro-4-methylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 160853347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).