5-[[2,4-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid

C27H21F6NO3S — CID 167174388

About 5-[[2,4-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid

5-[[2,4-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 167174388) has the molecular formula C27H21F6NO3S and a molecular weight of 553.52 g/mol. Its IUPAC name is 5-[[2,4-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2,4-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid
• PubChem CID: 167174388
• Molecular Formula: C27H21F6NO3S
• Molecular Weight: 553.52 g/mol
• Exact Mass: 553.11
• IUPAC Name: 5-[[2,4-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid
• SMILES: Cc1c(C(=O)O)oc2ccc(SN(CCc3ccccc3)Cc3ccc(C(F)(F)F)cc3C(F)(F)F)cc12
• InChI: InChI=1S/C27H21F6NO3S/c1-16-21-14-20(9-10-23(21)37-24(16)25(35)36)38-34(12-11-17-5-3-2-4-6-17)15-18-7-8-19(26(28,29)30)13-22(18)27(31,32)33/h2-10,13-14H,11-12,15H2,1H3,(H,35,36)
• InChIKey: FOGZFPXEOLZPSF-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 53.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.52
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid?

The IUPAC name of 5-[[2,4-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid (CID 167174388) is 5-[[2,4-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid.

What is the SMILES notation for 5-[[2,4-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid?

The canonical SMILES for 5-[[2,4-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(SN(CCc3ccccc3)Cc3ccc(C(F)(F)F)cc3C(F)(F)F)cc12.

What is the InChIKey of 5-[[2,4-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid?

The InChIKey is FOGZFPXEOLZPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6NO3S/c1-16-21-14-20(9-10-23(21)37-24(16)25(35)36)38-34(12-11-17-5-3-2-4-6-17)15-18-7-8-19(26(28,29)30)13-22(18)27(31,32)33/h2-10,13-14H,11-12,15H2,1H3,(H,35,36).

What are the key properties of 5-[[2,4-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid?

5-[[2,4-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 553.52 g/mol, XLogP of 8.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,4-bis(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 167174388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).