(4S,5R)-3-[[2-(2-hydroxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C25H21F6NO3S — CID 88951037

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

(4S,5R)-3-[[2-(2-hydroxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 88951037) has the molecular formula C25H21F6NO3S and a molecular weight of 529.50 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(2-hydroxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[2-(2-hydroxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 88951037
• Molecular Formula: C25H21F6NO3S
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.11
• IUPAC Name: (4S,5R)-3-[[2-(2-hydroxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• SMILES: Cc1cc([C@H]2OC(=O)N(Cc3cc(C(F)(F)F)ccc3-c3cc(C)sc3O)[C@H]2C)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H21F6NO3S/c1-12-6-15(9-18(7-12)25(29,30)31)21-14(3)32(23(34)35-21)11-16-10-17(24(26,27)28)4-5-19(16)20-8-13(2)36-22(20)33/h4-10,14,21,33H,11H2,1-3H3/t14-,21-/m0/s1
• InChIKey: MSHFQXUHORXBLI-QKKBWIMNSA-N
• XLogP: 7.86
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-3-[[2-(2-hydroxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 88951037) is (4S,5R)-3-[[2-(2-hydroxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S,5R)-3-[[2-(2-hydroxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is Cc1cc([C@H]2OC(=O)N(Cc3cc(C(F)(F)F)ccc3-c3cc(C)sc3O)[C@H]2C)cc(C(F)(F)F)c1.

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

The InChIKey is MSHFQXUHORXBLI-QKKBWIMNSA-N. The full InChI is InChI=1S/C25H21F6NO3S/c1-12-6-15(9-18(7-12)25(29,30)31)21-14(3)32(23(34)35-21)11-16-10-17(24(26,27)28)4-5-19(16)20-8-13(2)36-22(20)33/h4-10,14,21,33H,11H2,1-3H3/t14-,21-/m0/s1.

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

(4S,5R)-3-[[2-(2-hydroxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 529.50 g/mol, XLogP of 7.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[2-(2-hydroxy-5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 88951037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).