(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one

C27H27F9N2O2 — CID 24896152

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 24896152) has the molecular formula C27H27F9N2O2 and a molecular weight of 582.51 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
• PubChem CID: 24896152
• Molecular Formula: C27H27F9N2O2
• Molecular Weight: 582.51 g/mol
• Exact Mass: 582.19
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
• SMILES: CCC(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)N1CCCC1
• InChI: InChI=1S/C27H27F9N2O2/c1-3-22(37-8-4-5-9-37)21-7-6-18(25(28,29)30)12-17(21)14-38-15(2)23(40-24(38)39)16-10-19(26(31,32)33)13-20(11-16)27(34,35)36/h6-7,10-13,15,22-23H,3-5,8-9,14H2,1-2H3/t15-,22?,23-/m0/s1
• InChIKey: QSUKSOXBKKRJAC-OPILKIMUSA-N
• XLogP: 8.37
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.51
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one (CID 24896152) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one is CCC(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)N1CCCC1.

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

The InChIKey is QSUKSOXBKKRJAC-OPILKIMUSA-N. The full InChI is InChI=1S/C27H27F9N2O2/c1-3-22(37-8-4-5-9-37)21-7-6-18(25(28,29)30)12-17(21)14-38-15(2)23(40-24(38)39)16-10-19(26(31,32)33)13-20(11-16)27(34,35)36/h6-7,10-13,15,22-23H,3-5,8-9,14H2,1-2H3/t15-,22?,23-/m0/s1.

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 582.51 g/mol, XLogP of 8.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 24896152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).