2-[4-[[4-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid

C35H38F3N3O4S2 — CID 69220951

About 2-[4-[[4-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid

2-[4-[[4-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid (PubChem CID 69220951) has the molecular formula C35H38F3N3O4S2 and a molecular weight of 685.83 g/mol. Its IUPAC name is 2-[4-[[4-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid
• PubChem CID: 69220951
• Molecular Formula: C35H38F3N3O4S2
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.23
• IUPAC Name: 2-[4-[[4-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid
• SMILES: CCCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(OCC)cc3)CC2)ccc1OCC(=O)O
• InChI: InChI=1S/C35H38F3N3O4S2/c1-3-5-25-20-29(14-15-31(25)45-22-33(42)43)46-23-32-30(39-34(47-32)24-6-8-26(9-7-24)35(36,37)38)21-40-16-18-41(19-17-40)27-10-12-28(13-11-27)44-4-2/h6-15,20H,3-5,16-19,21-23H2,1-2H3,(H,42,43)
• InChIKey: OACWXZMPRGPKGM-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	8.26
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-[[4-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid?

The IUPAC name of 2-[4-[[4-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid (CID 69220951) is 2-[4-[[4-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[[4-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[[4-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid is CCCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(OCC)cc3)CC2)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[[4-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid?

The InChIKey is OACWXZMPRGPKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N3O4S2/c1-3-5-25-20-29(14-15-31(25)45-22-33(42)43)46-23-32-30(39-34(47-32)24-6-8-26(9-7-24)35(36,37)38)21-40-16-18-41(19-17-40)27-10-12-28(13-11-27)44-4-2/h6-15,20H,3-5,16-19,21-23H2,1-2H3,(H,42,43).

What are the key properties of 2-[4-[[4-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid?

2-[4-[[4-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid has a molecular weight of 685.83 g/mol, XLogP of 8.26, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid is sourced from PubChem (CID 69220951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).