[(2R)-4-benzyl-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone

C34H43F3N2O3Si — CID 69419412

About [(2R)-4-benzyl-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone

[(2R)-4-benzyl-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (PubChem CID 69419412) has the molecular formula C34H43F3N2O3Si and a molecular weight of 612.81 g/mol. Its IUPAC name is [(2R)-4-benzyl-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2R)-4-benzyl-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
• PubChem CID: 69419412
• Molecular Formula: C34H43F3N2O3Si
• Molecular Weight: 612.81 g/mol
• Exact Mass: 612.30
• IUPAC Name: [(2R)-4-benzyl-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
• SMILES: COc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccc(C)c(O[Si](C)(C)C(C)(C)C)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H43F3N2O3Si/c1-24-13-14-26(18-31(24)42-43(6,7)33(2,3)4)17-29-23-38(22-25-11-9-8-10-12-25)15-16-39(29)32(40)27-19-28(34(35,36)37)21-30(20-27)41-5/h8-14,18-21,29H,15-17,22-23H2,1-7H3/t29-/m1/s1
• InChIKey: MVUNINJRIKFLKD-GDLZYMKVSA-N
• XLogP: 7.98
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.81
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-benzyl-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [(2R)-4-benzyl-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (CID 69419412) is [(2R)-4-benzyl-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [(2R)-4-benzyl-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [(2R)-4-benzyl-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is COc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccc(C)c(O[Si](C)(C)C(C)(C)C)c2)cc(C(F)(F)F)c1.

What is the InChIKey of [(2R)-4-benzyl-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?

The InChIKey is MVUNINJRIKFLKD-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H43F3N2O3Si/c1-24-13-14-26(18-31(24)42-43(6,7)33(2,3)4)17-29-23-38(22-25-11-9-8-10-12-25)15-16-39(29)32(40)27-19-28(34(35,36)37)21-30(20-27)41-5/h8-14,18-21,29H,15-17,22-23H2,1-7H3/t29-/m1/s1.

What are the key properties of [(2R)-4-benzyl-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?

[(2R)-4-benzyl-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 612.81 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-benzyl-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 69419412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).