[4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate

C18H12F5NO5S — CID 118684753

IUPAC[4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(C)c(OS(=O)(=O)C(F)(F)F)c(F)c12
InChIInChI=1S/C18H12F5NO5S/c1-8-7-11-12(14(20)15(8)29-30(26,27)18(21,22)23)13(17(25)24-2)16(28-11)9-3-5-10(19)6-4-9/h3-7H,1-2H3,(H,24,25)
InChIKeyNIDNSGGDTVHVRR-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.27
Rot. Bonds4

About [4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate

[4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate (PubChem CID 118684753) has the molecular formula C18H12F5NO5S and a molecular weight of 449.35 g/mol. Its IUPAC name is [4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
PubChem CID118684753
Molecular FormulaC18H12F5NO5S
Molecular Weight449.35 g/mol
Exact Mass449.04
IUPAC Name[4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(C)c(OS(=O)(=O)C(F)(F)F)c(F)c12
InChIInChI=1S/C18H12F5NO5S/c1-8-7-11-12(14(20)15(8)29-30(26,27)18(21,22)23)13(17(25)24-2)16(28-11)9-3-5-10(19)6-4-9/h3-7H,1-2H3,(H,24,25)
InChIKeyNIDNSGGDTVHVRR-UHFFFAOYSA-N
XLogP4.27
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[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
[6-(diethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 122499604
[2-(4-fluorophenyl)-6-(methanesulfinamido)-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate
CID 87801579
5-acetyl-2-(4-fluorophenyl)-N,6-dimethyl-1-benzofuran-3-carboxamide
CID 70800629
ethane;2-(4-fluorophenyl)-N,4,5-trimethyl-1-benzofuran-3-carboxamide
CID 145056932
4-fluoro-2-(4-fluorophenyl)-5-(5-formyl-2,4-dimethylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956952
4-fluoro-2-(4-fluorophenyl)-5-(5-formyl-2-methylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 88915641
[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-(2-methylpropylcarbamoyl)phenyl] trifluoromethanesulfonate
CID 87311393
methyl 5-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-methoxy-4-methylbenzoate
CID 59275657
3-[4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)-1-benzofuran-5-yl]benzoic acid
CID 130455128
2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid
CID 59275131

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate?
The IUPAC name of [4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate (CID 118684753) is [4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(C)c(OS(=O)(=O)C(F)(F)F)c(F)c12.
What is the InChIKey of [4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate?
The InChIKey is NIDNSGGDTVHVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5NO5S/c1-8-7-11-12(14(20)15(8)29-30(26,27)18(21,22)23)13(17(25)24-2)16(28-11)9-3-5-10(19)6-4-9/h3-7H,1-2H3,(H,24,25).
What are the key properties of [4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate?
[4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate has a molecular weight of 449.35 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(4-fluorophenyl)-6-methyl-3-(methylcarbamoyl)-1-benzofuran-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118684753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).