2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid

C37H40F3N3O6S — CID 69071668

About 2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 69071668) has the molecular formula C37H40F3N3O6S and a molecular weight of 711.80 g/mol. Its IUPAC name is 2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
• PubChem CID: 69071668
• Molecular Formula: C37H40F3N3O6S
• Molecular Weight: 711.80 g/mol
• Exact Mass: 711.26
• IUPAC Name: 2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
• SMILES: COc1ccc(N2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)sc3CCC(=O)c3ccc(OC(C)(C)C(=O)O)c(C)c3)CC2)cc1OC
• InChI: InChI=1S/C37H40F3N3O6S/c1-23-20-25(8-13-30(23)49-36(2,3)35(45)46)29(44)12-15-33-28(41-34(50-33)24-6-9-26(10-7-24)37(38,39)40)22-42-16-18-43(19-17-42)27-11-14-31(47-4)32(21-27)48-5/h6-11,13-14,20-21H,12,15-19,22H2,1-5H3,(H,45,46)
• InChIKey: WWRALYIWTVVCOT-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 101.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.80
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 69071668) is 2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid is COc1ccc(N2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)sc3CCC(=O)c3ccc(OC(C)(C)C(=O)O)c(C)c3)CC2)cc1OC.

What is the InChIKey of 2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid?

The InChIKey is WWRALYIWTVVCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N3O6S/c1-23-20-25(8-13-30(23)49-36(2,3)35(45)46)29(44)12-15-33-28(41-34(50-33)24-6-9-26(10-7-24)37(38,39)40)22-42-16-18-43(19-17-42)27-11-14-31(47-4)32(21-27)48-5/h6-11,13-14,20-21H,12,15-19,22H2,1-5H3,(H,45,46).

What are the key properties of 2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid?

2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 711.80 g/mol, XLogP of 7.53, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 69071668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).