(4S,5R)-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C31H30F3N3O2 — CID 58355925

About (4S,5R)-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 58355925) has the molecular formula C31H30F3N3O2 and a molecular weight of 533.59 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 58355925
• Molecular Formula: C31H30F3N3O2
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.23
• IUPAC Name: (4S,5R)-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• SMILES: CCc1cn(-c2ccccc2)nc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C31H30F3N3O2/c1-5-22-18-37(26-9-7-6-8-10-26)35-28(22)27-12-11-19(2)13-24(27)17-36-21(4)29(39-30(36)38)23-14-20(3)15-25(16-23)31(32,33)34/h6-16,18,21,29H,5,17H2,1-4H3/t21-,29-/m0/s1
• InChIKey: PREOJRRWMPFBLU-LGGPFLRQSA-N
• XLogP: 7.82
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 58355925) is (4S,5R)-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is CCc1cn(-c2ccccc2)nc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.

What is the InChIKey of (4S,5R)-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The InChIKey is PREOJRRWMPFBLU-LGGPFLRQSA-N. The full InChI is InChI=1S/C31H30F3N3O2/c1-5-22-18-37(26-9-7-6-8-10-26)35-28(22)27-12-11-19(2)13-24(27)17-36-21(4)29(39-30(36)38)23-14-20(3)15-25(16-23)31(32,33)34/h6-16,18,21,29H,5,17H2,1-4H3/t21-,29-/m0/s1.

What are the key properties of (4S,5R)-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

(4S,5R)-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 533.59 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[2-(4-ethyl-1-phenylpyrazol-3-yl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58355925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).