2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol

C29H33ClF3NO4S — CID 126646145

About 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol

2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol (PubChem CID 126646145) has the molecular formula C29H33ClF3NO4S and a molecular weight of 584.10 g/mol. Its IUPAC name is 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol
• PubChem CID: 126646145
• Molecular Formula: C29H33ClF3NO4S
• Molecular Weight: 584.10 g/mol
• Exact Mass: 583.18
• IUPAC Name: 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol
• SMILES: CC(CN(CCCOc1ccc(CCO)c(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1
• InChI: InChI=1S/C29H33ClF3NO4S/c1-21(22-8-4-3-5-9-22)19-34(20-24-10-6-11-26(28(24)30)29(31,32)33)15-7-17-38-25-13-12-23(14-16-35)27(18-25)39(2,36)37/h3-6,8-13,18,21,35H,7,14-17,19-20H2,1-2H3
• InChIKey: KADZRHYZLITJQS-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.10
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol?

The IUPAC name of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol (CID 126646145) is 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol.

What is the SMILES notation for 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol?

The canonical SMILES for 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol is CC(CN(CCCOc1ccc(CCO)c(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1.

What is the InChIKey of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol?

The InChIKey is KADZRHYZLITJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF3NO4S/c1-21(22-8-4-3-5-9-22)19-34(20-24-10-6-11-26(28(24)30)29(31,32)33)15-7-17-38-25-13-12-23(14-16-35)27(18-25)39(2,36)37/h3-6,8-13,18,21,35H,7,14-17,19-20H2,1-2H3.

What are the key properties of 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol?

2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol has a molecular weight of 584.10 g/mol, XLogP of 6.37, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]-2-methylsulfonylphenyl]ethanol is sourced from PubChem (CID 126646145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).