2-[4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol

C30H35F4NO4S — CID 126646596

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

2-[4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol (PubChem CID 126646596) has the molecular formula C30H35F4NO4S and a molecular weight of 581.67 g/mol. Its IUPAC name is 2-[4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
• PubChem CID: 126646596
• Molecular Formula: C30H35F4NO4S
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.22
• IUPAC Name: 2-[4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
• SMILES: CC(C)(CN(CCCOc1ccc(CCO)c(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
• InChI: InChI=1S/C30H35F4NO4S/c1-29(2,24-9-11-26(31)12-10-24)21-35(20-22-6-4-7-25(18-22)30(32,33)34)15-5-17-39-27-13-8-23(14-16-36)28(19-27)40(3,37)38/h4,6-13,18-19,36H,5,14-17,20-21H2,1-3H3
• InChIKey: OLYZNIJYBYIEAQ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	6.03
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-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol?

The IUPAC name of 2-[4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol (CID 126646596) is 2-[4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol.

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

The canonical SMILES for 2-[4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol is CC(C)(CN(CCCOc1ccc(CCO)c(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1)c1ccc(F)cc1.

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

The InChIKey is OLYZNIJYBYIEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F4NO4S/c1-29(2,24-9-11-26(31)12-10-24)21-35(20-22-6-4-7-25(18-22)30(32,33)34)15-5-17-39-27-13-8-23(14-16-36)28(19-27)40(3,37)38/h4,6-13,18-19,36H,5,14-17,20-21H2,1-3H3.

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

2-[4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol has a molecular weight of 581.67 g/mol, XLogP of 6.03, 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-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol is sourced from PubChem (CID 126646596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).