3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid

C25H21F3N2O3S — CID 10238968

About 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid

3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid (PubChem CID 10238968) has the molecular formula C25H21F3N2O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
• PubChem CID: 10238968
• Molecular Formula: C25H21F3N2O3S
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.12
• IUPAC Name: 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
• SMILES: Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CC(C(=O)O)n2cccc2)cc1
• InChI: InChI=1S/C25H21F3N2O3S/c1-16-22(34-23(29-16)18-6-8-19(9-7-18)25(26,27)28)15-33-20-10-4-17(5-11-20)14-21(24(31)32)30-12-2-3-13-30/h2-13,21H,14-15H2,1H3,(H,31,32)
• InChIKey: AGGNDUBXBDODEW-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid?

The IUPAC name of 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid (CID 10238968) is 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid.

What is the SMILES notation for 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid?

The canonical SMILES for 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CC(C(=O)O)n2cccc2)cc1.

What is the InChIKey of 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid?

The InChIKey is AGGNDUBXBDODEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3S/c1-16-22(34-23(29-16)18-6-8-19(9-7-18)25(26,27)28)15-33-20-10-4-17(5-11-20)14-21(24(31)32)30-12-2-3-13-30/h2-13,21H,14-15H2,1H3,(H,31,32).

What are the key properties of 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid?

3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid has a molecular weight of 486.52 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 10238968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).