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

C27H22F7NO3S — CID 59135242

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

(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 59135242) has the molecular formula C27H22F7NO3S and a molecular weight of 573.53 g/mol. Its IUPAC name is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfanylphenyl)-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-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 59135242
• Molecular Formula: C27H22F7NO3S
• Molecular Weight: 573.53 g/mol
• Exact Mass: 573.12
• IUPAC Name: (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1ccc(SC)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/C27H22F7NO3S/c1-14-24(15-8-18(27(32,33)34)11-19(28)10-15)38-25(36)35(14)13-16-9-17(26(29,30)31)4-6-21(16)22-12-20(39-3)5-7-23(22)37-2/h4-12,14,24H,13H2,1-3H3/t14-,24-/m0/s1
• InChIKey: NPCTWXXAKYVCHM-BSEYFRJRSA-N
• XLogP: 8.34
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.53
LogP ≤ 5	8.34
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-methylsulfanylphenyl)-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-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 59135242) is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfanylphenyl)-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-methylsulfanylphenyl)-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-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1ccc(SC)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-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is NPCTWXXAKYVCHM-BSEYFRJRSA-N. The full InChI is InChI=1S/C27H22F7NO3S/c1-14-24(15-8-18(27(32,33)34)11-19(28)10-15)38-25(36)35(14)13-16-9-17(26(29,30)31)4-6-21(16)22-12-20(39-3)5-7-23(22)37-2/h4-12,14,24H,13H2,1-3H3/t14-,24-/m0/s1.

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

(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 573.53 g/mol, XLogP of 8.34, 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-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59135242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).