2-[4-[3-[[2,2-difluoro-2-(4-fluorophenyl)ethyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]propan-2-ol

C29H30F7NO4S — CID 126646446

About 2-[4-[3-[[2,2-difluoro-2-(4-fluorophenyl)ethyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]propan-2-ol

2-[4-[3-[[2,2-difluoro-2-(4-fluorophenyl)ethyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]propan-2-ol (PubChem CID 126646446) has the molecular formula C29H30F7NO4S and a molecular weight of 621.62 g/mol. Its IUPAC name is 2-[4-[3-[[2,2-difluoro-2-(4-fluorophenyl)ethyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[3-[[2,2-difluoro-2-(4-fluorophenyl)ethyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]propan-2-ol
• PubChem CID: 126646446
• Molecular Formula: C29H30F7NO4S
• Molecular Weight: 621.62 g/mol
• Exact Mass: 621.18
• IUPAC Name: 2-[4-[3-[[2,2-difluoro-2-(4-fluorophenyl)ethyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]propan-2-ol
• SMILES: CC(C)(O)c1ccc(OCCCN(Cc2cccc(C(F)(F)F)c2F)CC(F)(F)c2ccc(F)cc2)cc1S(C)(=O)=O
• InChI: InChI=1S/C29H30F7NO4S/c1-27(2,38)23-13-12-22(16-25(23)42(3,39)40)41-15-5-14-37(18-28(32,33)20-8-10-21(30)11-9-20)17-19-6-4-7-24(26(19)31)29(34,35)36/h4,6-13,16,38H,5,14-15,17-18H2,1-3H3
• InChIKey: GMCHEVIGIPKJBW-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.62
LogP ≤ 5	6.68
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-[[2,2-difluoro-2-(4-fluorophenyl)ethyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]propan-2-ol?

The IUPAC name of 2-[4-[3-[[2,2-difluoro-2-(4-fluorophenyl)ethyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]propan-2-ol (CID 126646446) is 2-[4-[3-[[2,2-difluoro-2-(4-fluorophenyl)ethyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]propan-2-ol.

What is the SMILES notation for 2-[4-[3-[[2,2-difluoro-2-(4-fluorophenyl)ethyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]propan-2-ol?

The canonical SMILES for 2-[4-[3-[[2,2-difluoro-2-(4-fluorophenyl)ethyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]propan-2-ol is CC(C)(O)c1ccc(OCCCN(Cc2cccc(C(F)(F)F)c2F)CC(F)(F)c2ccc(F)cc2)cc1S(C)(=O)=O.

What is the InChIKey of 2-[4-[3-[[2,2-difluoro-2-(4-fluorophenyl)ethyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]propan-2-ol?

The InChIKey is GMCHEVIGIPKJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F7NO4S/c1-27(2,38)23-13-12-22(16-25(23)42(3,39)40)41-15-5-14-37(18-28(32,33)20-8-10-21(30)11-9-20)17-19-6-4-7-24(26(19)31)29(34,35)36/h4,6-13,16,38H,5,14-15,17-18H2,1-3H3.

What are the key properties of 2-[4-[3-[[2,2-difluoro-2-(4-fluorophenyl)ethyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]propan-2-ol?

2-[4-[3-[[2,2-difluoro-2-(4-fluorophenyl)ethyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]propan-2-ol has a molecular weight of 621.62 g/mol, XLogP of 6.68, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[2,2-difluoro-2-(4-fluorophenyl)ethyl]-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]propan-2-ol is sourced from PubChem (CID 126646446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).