[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-3-(trifluoromethyl)phenyl]boronic acid

C28H25BF4N2O6S — CID 53373232

IUPAC[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-3-(trifluoromethyl)phenyl]boronic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)cc3C(F)(F)F)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C28H25BF4N2O6S/c1-34-27(36)25-21-12-20(15-3-4-15)23(13-24(21)41-26(25)16-6-9-19(30)10-7-16)35(42(2,39)40)14-17-5-8-18(29(37)38)11-22(17)28(31,32)33/h5-13,15,37-38H,3-4,14H2,1-2H3,(H,34,36)
InChIKeyLXVCXUHTHRYKBW-UHFFFAOYSA-N
MW604.39 g/mol
LogP4.14
Rot. Bonds8

About [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-3-(trifluoromethyl)phenyl]boronic acid

[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-3-(trifluoromethyl)phenyl]boronic acid (PubChem CID 53373232) has the molecular formula C28H25BF4N2O6S and a molecular weight of 604.39 g/mol. Its IUPAC name is [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-3-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-3-(trifluoromethyl)phenyl]boronic acid
PubChem CID53373232
Molecular FormulaC28H25BF4N2O6S
Molecular Weight604.39 g/mol
Exact Mass604.15
IUPAC Name[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-3-(trifluoromethyl)phenyl]boronic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)cc3C(F)(F)F)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C28H25BF4N2O6S/c1-34-27(36)25-21-12-20(15-3-4-15)23(13-24(21)41-26(25)16-6-9-19(30)10-7-16)35(42(2,39)40)14-17-5-8-18(29(37)38)11-22(17)28(31,32)33/h5-13,15,37-38H,3-4,14H2,1-2H3,(H,34,36)
InChIKeyLXVCXUHTHRYKBW-UHFFFAOYSA-N
XLogP4.14
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.39
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-3-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-3-(trifluoromethyl)phenyl]boronic acid (CID 53373232) is [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-3-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-3-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-3-(trifluoromethyl)phenyl]boronic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)cc3C(F)(F)F)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-3-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is LXVCXUHTHRYKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BF4N2O6S/c1-34-27(36)25-21-12-20(15-3-4-15)23(13-24(21)41-26(25)16-6-9-19(30)10-7-16)35(42(2,39)40)14-17-5-8-18(29(37)38)11-22(17)28(31,32)33/h5-13,15,37-38H,3-4,14H2,1-2H3,(H,34,36).
What are the key properties of [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-3-(trifluoromethyl)phenyl]boronic acid?
[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-3-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 604.39 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-3-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 53373232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).