2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]propan-2-ol

C28H30F5NO4S — CID 126646385

About 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]propan-2-ol

2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]propan-2-ol (PubChem CID 126646385) has the molecular formula C28H30F5NO4S and a molecular weight of 571.61 g/mol. Its IUPAC name is 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]propan-2-ol
• PubChem CID: 126646385
• Molecular Formula: C28H30F5NO4S
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.18
• IUPAC Name: 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]propan-2-ol
• SMILES: CC(C)(O)c1c(F)cc(OCCCN(Cc2ccccc2)Cc2cccc(C(F)(F)F)c2F)cc1S(C)(=O)=O
• InChI: InChI=1S/C28H30F5NO4S/c1-27(2,35)25-23(29)15-21(16-24(25)39(3,36)37)38-14-8-13-34(17-19-9-5-4-6-10-19)18-20-11-7-12-22(26(20)30)28(31,32)33/h4-7,9-12,15-16,35H,8,13-14,17-18H2,1-3H3
• InChIKey: QTENJKOHPFLXKQ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	6.09
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-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]propan-2-ol?

The IUPAC name of 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]propan-2-ol (CID 126646385) is 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]propan-2-ol.

What is the SMILES notation for 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]propan-2-ol?

The canonical SMILES for 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]propan-2-ol is CC(C)(O)c1c(F)cc(OCCCN(Cc2ccccc2)Cc2cccc(C(F)(F)F)c2F)cc1S(C)(=O)=O.

What is the InChIKey of 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]propan-2-ol?

The InChIKey is QTENJKOHPFLXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F5NO4S/c1-27(2,35)25-23(29)15-21(16-24(25)39(3,36)37)38-14-8-13-34(17-19-9-5-4-6-10-19)18-20-11-7-12-22(26(20)30)28(31,32)33/h4-7,9-12,15-16,35H,8,13-14,17-18H2,1-3H3.

What are the key properties of 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]propan-2-ol?

2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]propan-2-ol has a molecular weight of 571.61 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-fluoro-6-methylsulfonylphenyl]propan-2-ol is sourced from PubChem (CID 126646385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).