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

C35H36F3N3O5S — CID 69077844

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

2-[4-[3-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]propanoic acid (PubChem CID 69077844) has the molecular formula C35H36F3N3O5S and a molecular weight of 667.75 g/mol. Its IUPAC name is 2-[4-[3-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]propanoic acid
• PubChem CID: 69077844
• Molecular Formula: C35H36F3N3O5S
• Molecular Weight: 667.75 g/mol
• Exact Mass: 667.23
• IUPAC Name: 2-[4-[3-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]propanoic acid
• SMILES: COc1ccc(N2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)sc3CCC(=O)c3ccc(OC(C)C(=O)O)c(C)c3)CC2)cc1
• InChI: InChI=1S/C35H36F3N3O5S/c1-22-20-25(6-14-31(22)46-23(2)34(43)44)30(42)13-15-32-29(39-33(47-32)24-4-7-26(8-5-24)35(36,37)38)21-40-16-18-41(19-17-40)27-9-11-28(45-3)12-10-27/h4-12,14,20,23H,13,15-19,21H2,1-3H3,(H,43,44)
• InChIKey: VPRUVZRTPPXFNU-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.75
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[4-[3-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]propanoic acid (CID 69077844) is 2-[4-[3-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]propanoic acid.

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

The canonical SMILES for 2-[4-[3-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]propanoic acid is COc1ccc(N2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)sc3CCC(=O)c3ccc(OC(C)C(=O)O)c(C)c3)CC2)cc1.

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

The InChIKey is VPRUVZRTPPXFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O5S/c1-22-20-25(6-14-31(22)46-23(2)34(43)44)30(42)13-15-32-29(39-33(47-32)24-4-7-26(8-5-24)35(36,37)38)21-40-16-18-41(19-17-40)27-9-11-28(45-3)12-10-27/h4-12,14,20,23H,13,15-19,21H2,1-3H3,(H,43,44).

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

2-[4-[3-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]propanoic acid has a molecular weight of 667.75 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]propanoic acid is sourced from PubChem (CID 69077844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).