2-methyl-2-[[2-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic acid

C25H23F3N2O4S — CID 11225879

About 2-methyl-2-[[2-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic acid

2-methyl-2-[[2-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic acid (PubChem CID 11225879) has the molecular formula C25H23F3N2O4S and a molecular weight of 504.53 g/mol. Its IUPAC name is 2-methyl-2-[[2-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[2-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic acid
• PubChem CID: 11225879
• Molecular Formula: C25H23F3N2O4S
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.13
• IUPAC Name: 2-methyl-2-[[2-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic acid
• SMILES: Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)N1CCc2ccc(OC(C)(C)C(=O)O)cc2C1
• InChI: InChI=1S/C25H23F3N2O4S/c1-14-20(35-21(29-14)16-5-4-6-18(11-16)25(26,27)28)22(31)30-10-9-15-7-8-19(12-17(15)13-30)34-24(2,3)23(32)33/h4-8,11-12H,9-10,13H2,1-3H3,(H,32,33)
• InChIKey: DTJGSBWFJQNOBH-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic acid?

The IUPAC name of 2-methyl-2-[[2-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic acid (CID 11225879) is 2-methyl-2-[[2-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic acid.

What is the SMILES notation for 2-methyl-2-[[2-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic acid?

The canonical SMILES for 2-methyl-2-[[2-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic acid is Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)N1CCc2ccc(OC(C)(C)C(=O)O)cc2C1.

What is the InChIKey of 2-methyl-2-[[2-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic acid?

The InChIKey is DTJGSBWFJQNOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4S/c1-14-20(35-21(29-14)16-5-4-6-18(11-16)25(26,27)28)22(31)30-10-9-15-7-8-19(12-17(15)13-30)34-24(2,3)23(32)33/h4-8,11-12H,9-10,13H2,1-3H3,(H,32,33).

What are the key properties of 2-methyl-2-[[2-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic acid?

2-methyl-2-[[2-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic acid has a molecular weight of 504.53 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[2-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic acid is sourced from PubChem (CID 11225879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).