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

C27H22F7NO4S — CID 59135235

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

(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 59135235) has the molecular formula C27H22F7NO4S and a molecular weight of 589.53 g/mol. Its IUPAC name is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 59135235
• Molecular Formula: C27H22F7NO4S
• Molecular Weight: 589.53 g/mol
• Exact Mass: 589.12
• IUPAC Name: (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1ccc(S(C)=O)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C27H22F7NO4S/c1-14-24(15-8-18(27(32,33)34)11-19(28)10-15)39-25(36)35(14)13-16-9-17(26(29,30)31)4-6-21(16)22-12-20(40(3)37)5-7-23(22)38-2/h4-12,14,24H,13H2,1-3H3/t14-,24-,40?/m0/s1
• InChIKey: YAUYNDLLEVZISA-OSCALRKKSA-N
• XLogP: 7.36
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.53
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 59135235) is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1ccc(S(C)=O)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]1C.

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

The InChIKey is YAUYNDLLEVZISA-OSCALRKKSA-N. The full InChI is InChI=1S/C27H22F7NO4S/c1-14-24(15-8-18(27(32,33)34)11-19(28)10-15)39-25(36)35(14)13-16-9-17(26(29,30)31)4-6-21(16)22-12-20(40(3)37)5-7-23(22)38-2/h4-12,14,24H,13H2,1-3H3/t14-,24-,40?/m0/s1.

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

(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 589.53 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59135235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).