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

C25H22F9NO2Si — CID 162607211

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

(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[5-(trifluoromethyl)-2-(2-trimethylsilylethynyl)phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 162607211) has the molecular formula C25H22F9NO2Si and a molecular weight of 567.52 g/mol. Its IUPAC name is (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[5-(trifluoromethyl)-2-(2-trimethylsilylethynyl)phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[5-(trifluoromethyl)-2-(2-trimethylsilylethynyl)phenyl]methyl]-1,3-oxazolidin-2-one
• PubChem CID: 162607211
• Molecular Formula: C25H22F9NO2Si
• Molecular Weight: 567.52 g/mol
• Exact Mass: 567.13
• IUPAC Name: (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[5-(trifluoromethyl)-2-(2-trimethylsilylethynyl)phenyl]methyl]-1,3-oxazolidin-2-one
• SMILES: C[C@H]1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1C#C[Si](C)(C)C
• InChI: InChI=1S/C25H22F9NO2Si/c1-14-21(16-9-19(24(29,30)31)12-20(10-16)25(32,33)34)37-22(36)35(14)13-17-11-18(23(26,27)28)6-5-15(17)7-8-38(2,3)4/h5-6,9-12,14,21H,13H2,1-4H3/t14-,21?/m0/s1
• InChIKey: TZEBVSPYYQRICX-YXWRBFHGSA-N
• XLogP: 8.05
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[5-(trifluoromethyl)-2-(2-trimethylsilylethynyl)phenyl]methyl]-1,3-oxazolidin-2-one (CID 162607211) is (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[5-(trifluoromethyl)-2-(2-trimethylsilylethynyl)phenyl]methyl]-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[5-(trifluoromethyl)-2-(2-trimethylsilylethynyl)phenyl]methyl]-1,3-oxazolidin-2-one is C[C@H]1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1C#C[Si](C)(C)C.

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

The InChIKey is TZEBVSPYYQRICX-YXWRBFHGSA-N. The full InChI is InChI=1S/C25H22F9NO2Si/c1-14-21(16-9-19(24(29,30)31)12-20(10-16)25(32,33)34)37-22(36)35(14)13-17-11-18(23(26,27)28)6-5-15(17)7-8-38(2,3)4/h5-6,9-12,14,21H,13H2,1-4H3/t14-,21?/m0/s1.

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

(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[5-(trifluoromethyl)-2-(2-trimethylsilylethynyl)phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 567.52 g/mol, XLogP of 8.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[5-(trifluoromethyl)-2-(2-trimethylsilylethynyl)phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 162607211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).