tert-butyl 4-[[2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]methyl]-4-phenylpiperidine-1-carboxylate

C37H38F6N2O6 — CID 18660380

About tert-butyl 4-[[2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]methyl]-4-phenylpiperidine-1-carboxylate

tert-butyl 4-[[2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]methyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 18660380) has the molecular formula C37H38F6N2O6 and a molecular weight of 720.71 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]methyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]methyl]-4-phenylpiperidine-1-carboxylate
• PubChem CID: 18660380
• Molecular Formula: C37H38F6N2O6
• Molecular Weight: 720.71 g/mol
• Exact Mass: 720.26
• IUPAC Name: tert-butyl 4-[[2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]methyl]-4-phenylpiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(COC(C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
• InChI: InChI=1S/C37H38F6N2O6/c1-34(2,3)51-32(47)44-16-14-35(15-17-44,26-12-8-5-9-13-26)23-50-30(25-19-27(36(38,39)40)21-28(20-25)37(41,42)43)31(46)45-29(22-49-33(45)48)18-24-10-6-4-7-11-24/h4-13,19-21,29-30H,14-18,22-23H2,1-3H3/t29-,30?/m1/s1
• InChIKey: KQHZRGSCDHWOCL-IDCGIGBZSA-N
• XLogP: 8.34
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.71
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]methyl]-4-phenylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]methyl]-4-phenylpiperidine-1-carboxylate (CID 18660380) is tert-butyl 4-[[2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]methyl]-4-phenylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]methyl]-4-phenylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]methyl]-4-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COC(C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.

What is the InChIKey of tert-butyl 4-[[2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]methyl]-4-phenylpiperidine-1-carboxylate?

The InChIKey is KQHZRGSCDHWOCL-IDCGIGBZSA-N. The full InChI is InChI=1S/C37H38F6N2O6/c1-34(2,3)51-32(47)44-16-14-35(15-17-44,26-12-8-5-9-13-26)23-50-30(25-19-27(36(38,39)40)21-28(20-25)37(41,42)43)31(46)45-29(22-49-33(45)48)18-24-10-6-4-7-11-24/h4-13,19-21,29-30H,14-18,22-23H2,1-3H3/t29-,30?/m1/s1.

What are the key properties of tert-butyl 4-[[2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]methyl]-4-phenylpiperidine-1-carboxylate?

tert-butyl 4-[[2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]methyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 720.71 g/mol, XLogP of 8.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-oxoethoxy]methyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 18660380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).