3-[3,5-difluoro-4-[[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid

C22H17F6NO3S — CID 78426052

About 3-[3,5-difluoro-4-[[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid

3-[3,5-difluoro-4-[[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 78426052) has the molecular formula C22H17F6NO3S and a molecular weight of 489.44 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3,5-difluoro-4-[[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid
• PubChem CID: 78426052
• Molecular Formula: C22H17F6NO3S
• Molecular Weight: 489.44 g/mol
• Exact Mass: 489.08
• IUPAC Name: 3-[3,5-difluoro-4-[[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid
• SMILES: Cc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CC(C)C(=O)O)cc2F)c(F)c1
• InChI: InChI=1S/C22H17F6NO3S/c1-10-3-4-13(15(23)5-10)18-14(20(33-29-18)22(26,27)28)9-32-19-16(24)7-12(8-17(19)25)6-11(2)21(30)31/h3-5,7-8,11H,6,9H2,1-2H3,(H,30,31)
• InChIKey: LFTHRSISZJDIMD-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.44
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid?

The IUPAC name of 3-[3,5-difluoro-4-[[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid (CID 78426052) is 3-[3,5-difluoro-4-[[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[3,5-difluoro-4-[[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 3-[3,5-difluoro-4-[[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid is Cc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CC(C)C(=O)O)cc2F)c(F)c1.

What is the InChIKey of 3-[3,5-difluoro-4-[[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid?

The InChIKey is LFTHRSISZJDIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6NO3S/c1-10-3-4-13(15(23)5-10)18-14(20(33-29-18)22(26,27)28)9-32-19-16(24)7-12(8-17(19)25)6-11(2)21(30)31/h3-5,7-8,11H,6,9H2,1-2H3,(H,30,31).

What are the key properties of 3-[3,5-difluoro-4-[[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid?

3-[3,5-difluoro-4-[[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 489.44 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-difluoro-4-[[3-(2-fluoro-4-methylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 78426052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).