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

C34H35ClF3N3O3S — CID 21109220

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

2-[4-[2-[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 21109220) has the molecular formula C34H35ClF3N3O3S and a molecular weight of 658.19 g/mol. Its IUPAC name is 2-[4-[2-[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid
• PubChem CID: 21109220
• Molecular Formula: C34H35ClF3N3O3S
• Molecular Weight: 658.19 g/mol
• Exact Mass: 657.20
• IUPAC Name: 2-[4-[2-[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid
• SMILES: Cc1cc(CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(Cl)cc3)CC2)ccc1OC(C)(C)C(=O)O
• InChI: InChI=1S/C34H35ClF3N3O3S/c1-22-20-23(4-14-29(22)44-33(2,3)32(42)43)5-15-30-28(39-31(45-30)24-6-8-25(9-7-24)34(36,37)38)21-40-16-18-41(19-17-40)27-12-10-26(35)11-13-27/h4,6-14,20H,5,15-19,21H2,1-3H3,(H,42,43)
• InChIKey: UJBKHWKHDHTSSH-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.19
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 21109220) is 2-[4-[2-[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[4-[2-[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(Cl)cc3)CC2)ccc1OC(C)(C)C(=O)O.

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

The InChIKey is UJBKHWKHDHTSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClF3N3O3S/c1-22-20-23(4-14-29(22)44-33(2,3)32(42)43)5-15-30-28(39-31(45-30)24-6-8-25(9-7-24)34(36,37)38)21-40-16-18-41(19-17-40)27-12-10-26(35)11-13-27/h4,6-14,20H,5,15-19,21H2,1-3H3,(H,42,43).

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

2-[4-[2-[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 658.19 g/mol, XLogP of 8.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 21109220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).