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

C34H36F3N3O4S2 — CID 21109397

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

2-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid (PubChem CID 21109397) has the molecular formula C34H36F3N3O4S2 and a molecular weight of 671.81 g/mol. Its IUPAC name is 2-[4-[[4-[[4-(4-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid
• PubChem CID: 21109397
• Molecular Formula: C34H36F3N3O4S2
• Molecular Weight: 671.81 g/mol
• Exact Mass: 671.21
• IUPAC Name: 2-[4-[[4-[[4-(4-methoxyphenyl)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(OC)cc3)CC2)ccc1OCC(=O)O
• InChI: InChI=1S/C34H36F3N3O4S2/c1-3-4-24-19-28(13-14-30(24)44-21-32(41)42)45-22-31-29(38-33(46-31)23-5-7-25(8-6-23)34(35,36)37)20-39-15-17-40(18-16-39)26-9-11-27(43-2)12-10-26/h5-14,19H,3-4,15-18,20-22H2,1-2H3,(H,41,42)
• InChIKey: LSWWIJOARBXJLH-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.81
LogP ≤ 5	7.87
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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid (CID 21109397) is 2-[4-[[4-[[4-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(OC)cc3)CC2)ccc1OCC(=O)O.

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

The InChIKey is LSWWIJOARBXJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N3O4S2/c1-3-4-24-19-28(13-14-30(24)44-21-32(41)42)45-22-31-29(38-33(46-31)23-5-7-25(8-6-23)34(35,36)37)20-39-15-17-40(18-16-39)26-9-11-27(43-2)12-10-26/h5-14,19H,3-4,15-18,20-22H2,1-2H3,(H,41,42).

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

2-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid has a molecular weight of 671.81 g/mol, XLogP of 7.87, 13 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-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid is sourced from PubChem (CID 21109397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).