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

C30H28F7NO5S — CID 11721583

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]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-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 11721583) has the molecular formula C30H28F7NO5S and a molecular weight of 647.61 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-methylsulfonylphenyl]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-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 11721583
• Molecular Formula: C30H28F7NO5S
• Molecular Weight: 647.61 g/mol
• Exact Mass: 647.16
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(S(C)(=O)=O)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C30H28F7NO5S/c1-15(2)23-12-24(26(42-4)13-25(23)31)22-7-6-21(44(5,40)41)10-18(22)14-38-16(3)27(43-28(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: WVDPYKNZKHSIRD-OQRWROFFSA-N
• XLogP: 8.15
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.61
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-methylsulfonylphenyl]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-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 11721583) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]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-methylsulfonylphenyl]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-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc(S(C)(=O)=O)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-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is WVDPYKNZKHSIRD-OQRWROFFSA-N. The full InChI is InChI=1S/C30H28F7NO5S/c1-15(2)23-12-24(26(42-4)13-25(23)31)22-7-6-21(44(5,40)41)10-18(22)14-38-16(3)27(43-28(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-methylsulfonylphenyl]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-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 647.61 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11721583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).