3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid

C24H22F4N2O4 — CID 144996624

About 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid

3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 144996624) has the molecular formula C24H22F4N2O4 and a molecular weight of 478.44 g/mol. Its IUPAC name is 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 144996624
• Molecular Formula: C24H22F4N2O4
• Molecular Weight: 478.44 g/mol
• Exact Mass: 478.15
• IUPAC Name: 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(F)c(-c2ncc(COc3cccc(CCC(=O)O)c3)nc2C(C)C(F)(F)F)c1
• InChI: InChI=1S/C24H22F4N2O4/c1-14(24(26,27)28)22-23(19-11-17(33-2)7-8-20(19)25)29-12-16(30-22)13-34-18-5-3-4-15(10-18)6-9-21(31)32/h3-5,7-8,10-12,14H,6,9,13H2,1-2H3,(H,31,32)
• InChIKey: XHEXSWVMDCMMLA-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 81.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.44
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid (CID 144996624) is 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2ncc(COc3cccc(CCC(=O)O)c3)nc2C(C)C(F)(F)F)c1.

What is the InChIKey of 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The InChIKey is XHEXSWVMDCMMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2O4/c1-14(24(26,27)28)22-23(19-11-17(33-2)7-8-20(19)25)29-12-16(30-22)13-34-18-5-3-4-15(10-18)6-9-21(31)32/h3-5,7-8,10-12,14H,6,9,13H2,1-2H3,(H,31,32).

What are the key properties of 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 478.44 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 144996624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).