[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate

C28H24F4N2O6S — CID 87311393

IUPAC[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)c(C(=O)NCC(C)C)c3)cc12
InChIInChI=1S/C28H24F4N2O6S/c1-15(2)14-34-26(35)21-13-18(7-11-23(21)40-41(37,38)28(30,31)32)17-6-10-22-20(12-17)24(27(36)33-3)25(39-22)16-4-8-19(29)9-5-16/h4-13,15H,14H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyKFRQMCSFJUWQBS-UHFFFAOYSA-N
MW592.57 g/mol
LogP5.88
Rot. Bonds8

About [4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate

[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate (PubChem CID 87311393) has the molecular formula C28H24F4N2O6S and a molecular weight of 592.57 g/mol. Its IUPAC name is [4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate
PubChem CID87311393
Molecular FormulaC28H24F4N2O6S
Molecular Weight592.57 g/mol
Exact Mass592.13
IUPAC Name[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)c(C(=O)NCC(C)C)c3)cc12
InChIInChI=1S/C28H24F4N2O6S/c1-15(2)14-34-26(35)21-13-18(7-11-23(21)40-41(37,38)28(30,31)32)17-6-10-22-20(12-17)24(27(36)33-3)25(39-22)16-4-8-19(29)9-5-16/h4-13,15H,14H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyKFRQMCSFJUWQBS-UHFFFAOYSA-N
XLogP5.88
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.57
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-5-[2-methoxy-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275674
2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylpropylcarbamoyl)-4-pyridin-3-ylphenyl]-1-benzofuran-3-carboxamide
CID 59275348
5-[4-(2-acetamidophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275397
2-(4-fluorophenyl)-5-[2-(2-hydroxyethoxy)-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275173
[6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 122499604
[6-[bis(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 59275442
[2-(4-fluorophenyl)-6-(methanesulfonamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 87539422
2-(4-fluorophenyl)-5-[2-hydroxy-5-(2-methylpropylcarbamoyl)phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275349
5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275576
[2-(4-fluorophenyl)-6-(methanesulfinamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 87801579
5-[4-chloro-3-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472762
2-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275666

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate (CID 87311393) is [4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)c(C(=O)NCC(C)C)c3)cc12.
What is the InChIKey of [4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate?
The InChIKey is KFRQMCSFJUWQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N2O6S/c1-15(2)14-34-26(35)21-13-18(7-11-23(21)40-41(37,38)28(30,31)32)17-6-10-22-20(12-17)24(27(36)33-3)25(39-22)16-4-8-19(29)9-5-16/h4-13,15H,14H2,1-3H3,(H,33,36)(H,34,35).
What are the key properties of [4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate?
[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate has a molecular weight of 592.57 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87311393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).