5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid

C26H21F4NO3S — CID 167174575

IUPAC5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(SN(CCc3ccccc3)Cc3c(F)cccc3C(F)(F)F)cc12
InChIInChI=1S/C26H21F4NO3S/c1-16-19-14-18(10-11-23(19)34-24(16)25(32)33)35-31(13-12-17-6-3-2-4-7-17)15-20-21(26(28,29)30)8-5-9-22(20)27/h2-11,14H,12-13,15H2,1H3,(H,32,33)
InChIKeyIQPJBBAXLKCGPH-UHFFFAOYSA-N
MW503.52 g/mol
LogP7.35
Rot. Bonds8

About 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid

5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 167174575) has the molecular formula C26H21F4NO3S and a molecular weight of 503.52 g/mol. Its IUPAC name is 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID167174575
Molecular FormulaC26H21F4NO3S
Molecular Weight503.52 g/mol
Exact Mass503.12
IUPAC Name5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(SN(CCc3ccccc3)Cc3c(F)cccc3C(F)(F)F)cc12
InChIInChI=1S/C26H21F4NO3S/c1-16-19-14-18(10-11-23(19)34-24(16)25(32)33)35-31(13-12-17-6-3-2-4-7-17)15-20-21(26(28,29)30)8-5-9-22(20)27/h2-11,14H,12-13,15H2,1H3,(H,32,33)
InChIKeyIQPJBBAXLKCGPH-UHFFFAOYSA-N
XLogP7.35
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid (CID 167174575) is 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(SN(CCc3ccccc3)Cc3c(F)cccc3C(F)(F)F)cc12.
What is the InChIKey of 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is IQPJBBAXLKCGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4NO3S/c1-16-19-14-18(10-11-23(19)34-24(16)25(32)33)35-31(13-12-17-6-3-2-4-7-17)15-20-21(26(28,29)30)8-5-9-22(20)27/h2-11,14H,12-13,15H2,1H3,(H,32,33).
What are the key properties of 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid?
5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 503.52 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 167174575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).