2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid

C27H27F4NO5S — CID 126646347

About 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid

2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid (PubChem CID 126646347) has the molecular formula C27H27F4NO5S and a molecular weight of 553.57 g/mol. Its IUPAC name is 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid
• PubChem CID: 126646347
• Molecular Formula: C27H27F4NO5S
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.15
• IUPAC Name: 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid
• SMILES: CS(=O)(=O)c1cc(OCCCN(Cc2ccccc2)Cc2cccc(C(F)(F)F)c2F)ccc1CC(=O)O
• InChI: InChI=1S/C27H27F4NO5S/c1-38(35,36)24-16-22(12-11-20(24)15-25(33)34)37-14-6-13-32(17-19-7-3-2-4-8-19)18-21-9-5-10-23(26(21)28)27(29,30)31/h2-5,7-12,16H,6,13-15,17-18H2,1H3,(H,33,34)
• InChIKey: YBXORBLOYBGRAI-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	5.35
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-methylsulfonylphenyl]acetic acid?

The IUPAC name of 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid (CID 126646347) is 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid.

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

The canonical SMILES for 2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid is CS(=O)(=O)c1cc(OCCCN(Cc2ccccc2)Cc2cccc(C(F)(F)F)c2F)ccc1CC(=O)O.

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

The InChIKey is YBXORBLOYBGRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4NO5S/c1-38(35,36)24-16-22(12-11-20(24)15-25(33)34)37-14-6-13-32(17-19-7-3-2-4-8-19)18-21-9-5-10-23(26(21)28)27(29,30)31/h2-5,7-12,16H,6,13-15,17-18H2,1H3,(H,33,34).

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

2-[4-[3-[benzyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid has a molecular weight of 553.57 g/mol, XLogP of 5.35, 12 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-methylsulfonylphenyl]acetic acid is sourced from PubChem (CID 126646347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).