(4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

C28H23F8NO2 — CID 58604021

About (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 58604021) has the molecular formula C28H23F8NO2 and a molecular weight of 557.48 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 58604021
• Molecular Formula: C28H23F8NO2
• Molecular Weight: 557.48 g/mol
• Exact Mass: 557.16
• IUPAC Name: (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: CC(C)c1cc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(F)cc(C(F)(F)F)c3)[C@@H]2C)ccc1F
• InChI: InChI=1S/C28H23F8NO2/c1-14(2)23-11-16(4-7-24(23)30)22-6-5-19(27(31,32)33)9-18(22)13-37-15(3)25(39-26(37)38)17-8-20(28(34,35)36)12-21(29)10-17/h4-12,14-15,25H,13H2,1-3H3/t15-,25-/m0/s1
• InChIKey: PLRIJBZCXGOCPU-MQNRADLISA-N
• XLogP: 8.87
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 58604021) is (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is CC(C)c1cc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(F)cc(C(F)(F)F)c3)[C@@H]2C)ccc1F.

What is the InChIKey of (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is PLRIJBZCXGOCPU-MQNRADLISA-N. The full InChI is InChI=1S/C28H23F8NO2/c1-14(2)23-11-16(4-7-24(23)30)22-6-5-19(27(31,32)33)9-18(22)13-37-15(3)25(39-26(37)38)17-8-20(28(34,35)36)12-21(29)10-17/h4-12,14-15,25H,13H2,1-3H3/t15-,25-/m0/s1.

What are the key properties of (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

(4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 557.48 g/mol, XLogP of 8.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 58604021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).