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

C30H28F7NO3S — CID 11650234

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 11650234) has the molecular formula C30H28F7NO3S and a molecular weight of 615.61 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 11650234
• Molecular Formula: C30H28F7NO3S
• Molecular Weight: 615.61 g/mol
• Exact Mass: 615.17
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(SC)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C30H28F7NO3S/c1-15(2)23-12-24(26(40-4)13-25(23)31)22-7-6-21(42-5)10-18(22)14-38-16(3)27(41-28(38)39)17-8-19(29(32,33)34)11-20(9-17)30(35,36)37/h6-13,15-16,27H,14H2,1-5H3/t16-,27-/m0/s1
• InChIKey: KFUBEPIOBAFIHM-OQRWROFFSA-N
• XLogP: 9.47
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.61
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 11650234) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc(SC)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.

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

The InChIKey is KFUBEPIOBAFIHM-OQRWROFFSA-N. The full InChI is InChI=1S/C30H28F7NO3S/c1-15(2)23-12-24(26(40-4)13-25(23)31)22-7-6-21(42-5)10-18(22)14-38-16(3)27(41-28(38)39)17-8-19(29(32,33)34)11-20(9-17)30(35,36)37/h6-13,15-16,27H,14H2,1-5H3/t16-,27-/m0/s1.

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 615.61 g/mol, XLogP of 9.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11650234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).