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

C30H32F5NO5S — CID 126646636

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

2-[2-fluoro-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-6-methylsulfonylphenyl]acetic acid (PubChem CID 126646636) has the molecular formula C30H32F5NO5S and a molecular weight of 613.65 g/mol. Its IUPAC name is 2-[2-fluoro-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-6-methylsulfonylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-6-methylsulfonylphenyl]acetic acid
• PubChem CID: 126646636
• Molecular Formula: C30H32F5NO5S
• Molecular Weight: 613.65 g/mol
• Exact Mass: 613.19
• IUPAC Name: 2-[2-fluoro-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-6-methylsulfonylphenyl]acetic acid
• SMILES: CC(C)(CN(CCCOc1cc(F)c(CC(=O)O)c(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1F)c1ccccc1
• InChI: InChI=1S/C30H32F5NO5S/c1-29(2,21-10-5-4-6-11-21)19-36(18-20-9-7-12-24(28(20)32)30(33,34)35)13-8-14-41-22-15-25(31)23(17-27(37)38)26(16-22)42(3,39)40/h4-7,9-12,15-16H,8,13-14,17-19H2,1-3H3,(H,37,38)
• InChIKey: CZTLYXICQWVPIS-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.65
LogP ≤ 5	6.26
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-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-6-methylsulfonylphenyl]acetic acid?

The IUPAC name of 2-[2-fluoro-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-6-methylsulfonylphenyl]acetic acid (CID 126646636) is 2-[2-fluoro-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-6-methylsulfonylphenyl]acetic acid.

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

The canonical SMILES for 2-[2-fluoro-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-6-methylsulfonylphenyl]acetic acid is CC(C)(CN(CCCOc1cc(F)c(CC(=O)O)c(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1F)c1ccccc1.

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

The InChIKey is CZTLYXICQWVPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F5NO5S/c1-29(2,21-10-5-4-6-11-21)19-36(18-20-9-7-12-24(28(20)32)30(33,34)35)13-8-14-41-22-15-25(31)23(17-27(37)38)26(16-22)42(3,39)40/h4-7,9-12,15-16H,8,13-14,17-19H2,1-3H3,(H,37,38).

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

2-[2-fluoro-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-6-methylsulfonylphenyl]acetic acid has a molecular weight of 613.65 g/mol, XLogP of 6.26, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(2-methyl-2-phenylpropyl)amino]propoxy]-6-methylsulfonylphenyl]acetic acid is sourced from PubChem (CID 126646636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).