2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid

C29H31F4NO5S — CID 126646326

About 2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid

2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid (PubChem CID 126646326) has the molecular formula C29H31F4NO5S and a molecular weight of 581.63 g/mol. Its IUPAC name is 2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid
• PubChem CID: 126646326
• Molecular Formula: C29H31F4NO5S
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.19
• IUPAC Name: 2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid
• SMILES: CC(CN(CCCOc1cc(F)c(CC(=O)O)c(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1)c1ccccc1
• InChI: InChI=1S/C29H31F4NO5S/c1-20(22-9-4-3-5-10-22)18-34(19-21-8-6-11-23(14-21)29(31,32)33)12-7-13-39-24-15-26(30)25(17-28(35)36)27(16-24)40(2,37)38/h3-6,8-11,14-16,20H,7,12-13,17-19H2,1-2H3,(H,35,36)
• InChIKey: NCEFACBALNEMAU-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 83.91 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	581.63
LogP ≤ 5	5.95
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-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid (CID 126646326) is 2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid is CC(CN(CCCOc1cc(F)c(CC(=O)O)c(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1)c1ccccc1.

What is the InChIKey of 2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid?

The InChIKey is NCEFACBALNEMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4NO5S/c1-20(22-9-4-3-5-10-22)18-34(19-21-8-6-11-23(14-21)29(31,32)33)12-7-13-39-24-15-26(30)25(17-28(35)36)27(16-24)40(2,37)38/h3-6,8-11,14-16,20H,7,12-13,17-19H2,1-2H3,(H,35,36).

What are the key properties of 2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid?

2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid has a molecular weight of 581.63 g/mol, XLogP of 5.95, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-6-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]acetic acid is sourced from PubChem (CID 126646326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).