methyl (2S)-4-[3-[2,2-diphenylethyl-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate

C33H39F3N2O5S — CID 118231692

About methyl (2S)-4-[3-[2,2-diphenylethyl-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate

methyl (2S)-4-[3-[2,2-diphenylethyl-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 118231692) has the molecular formula C33H39F3N2O5S and a molecular weight of 632.75 g/mol. Its IUPAC name is methyl (2S)-4-[3-[2,2-diphenylethyl-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-4-[3-[2,2-diphenylethyl-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate
• PubChem CID: 118231692
• Molecular Formula: C33H39F3N2O5S
• Molecular Weight: 632.75 g/mol
• Exact Mass: 632.25
• IUPAC Name: methyl (2S)-4-[3-[2,2-diphenylethyl-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CC(OCCCN(Cc2cccc(C(F)(F)F)c2C)CC(c2ccccc2)c2ccccc2)CN1S(C)(=O)=O
• InChI: InChI=1S/C33H39F3N2O5S/c1-24-27(16-10-17-30(24)33(34,35)36)21-37(23-29(25-12-6-4-7-13-25)26-14-8-5-9-15-26)18-11-19-43-28-20-31(32(39)42-2)38(22-28)44(3,40)41/h4-10,12-17,28-29,31H,11,18-23H2,1-3H3/t28?,31-/m0/s1
• InChIKey: VTJLXMXNAZMMCP-JFINJBMXSA-N
• XLogP: 5.63
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.75
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[3-[2,2-diphenylethyl-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-4-[3-[2,2-diphenylethyl-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate (CID 118231692) is methyl (2S)-4-[3-[2,2-diphenylethyl-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-4-[3-[2,2-diphenylethyl-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-4-[3-[2,2-diphenylethyl-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(OCCCN(Cc2cccc(C(F)(F)F)c2C)CC(c2ccccc2)c2ccccc2)CN1S(C)(=O)=O.

What is the InChIKey of methyl (2S)-4-[3-[2,2-diphenylethyl-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate?

The InChIKey is VTJLXMXNAZMMCP-JFINJBMXSA-N. The full InChI is InChI=1S/C33H39F3N2O5S/c1-24-27(16-10-17-30(24)33(34,35)36)21-37(23-29(25-12-6-4-7-13-25)26-14-8-5-9-15-26)18-11-19-43-28-20-31(32(39)42-2)38(22-28)44(3,40)41/h4-10,12-17,28-29,31H,11,18-23H2,1-3H3/t28?,31-/m0/s1.

What are the key properties of methyl (2S)-4-[3-[2,2-diphenylethyl-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate?

methyl (2S)-4-[3-[2,2-diphenylethyl-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 632.75 g/mol, XLogP of 5.63, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[3-[2,2-diphenylethyl-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118231692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).