2-[4-[3-[[3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-6-yl]-sulfinoamino]propyl]-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C35H37BF4N2O6S — CID 123428164

About 2-[4-[3-[[3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-6-yl]-sulfinoamino]propyl]-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[3-[[3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-6-yl]-sulfinoamino]propyl]-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123428164) has the molecular formula C35H37BF4N2O6S and a molecular weight of 700.56 g/mol. Its IUPAC name is 2-[4-[3-[[3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-6-yl]-sulfinoamino]propyl]-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[4-[3-[[3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-6-yl]-sulfinoamino]propyl]-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 123428164
• Molecular Formula: C35H37BF4N2O6S
• Molecular Weight: 700.56 g/mol
• Exact Mass: 700.24
• IUPAC Name: 2-[4-[3-[[3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-6-yl]-sulfinoamino]propyl]-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc(CCCN(c3cc4oc(Cc5ccc(F)cc5)c(C(N)=O)c4cc3C3CC3)S(=O)O)cc2C(F)(F)F)OC1(C)C
• InChI: InChI=1S/C35H37BF4N2O6S/c1-33(2)34(3,4)48-36(47-33)27-14-9-20(16-26(27)35(38,39)40)6-5-15-42(49(44)45)28-19-29-25(18-24(28)22-10-11-22)31(32(41)43)30(46-29)17-21-7-12-23(37)13-8-21/h7-9,12-14,16,18-19,22H,5-6,10-11,15,17H2,1-4H3,(H2,41,43)(H,44,45)
• InChIKey: CFLHYZCPQAPFQU-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 115.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.56
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-6-yl]-sulfinoamino]propyl]-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[4-[3-[[3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-6-yl]-sulfinoamino]propyl]-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123428164) is 2-[4-[3-[[3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-6-yl]-sulfinoamino]propyl]-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[4-[3-[[3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-6-yl]-sulfinoamino]propyl]-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[4-[3-[[3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-6-yl]-sulfinoamino]propyl]-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(CCCN(c3cc4oc(Cc5ccc(F)cc5)c(C(N)=O)c4cc3C3CC3)S(=O)O)cc2C(F)(F)F)OC1(C)C.

What is the InChIKey of 2-[4-[3-[[3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-6-yl]-sulfinoamino]propyl]-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is CFLHYZCPQAPFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BF4N2O6S/c1-33(2)34(3,4)48-36(47-33)27-14-9-20(16-26(27)35(38,39)40)6-5-15-42(49(44)45)28-19-29-25(18-24(28)22-10-11-22)31(32(41)43)30(46-29)17-21-7-12-23(37)13-8-21/h7-9,12-14,16,18-19,22H,5-6,10-11,15,17H2,1-4H3,(H2,41,43)(H,44,45).

What are the key properties of 2-[4-[3-[[3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-6-yl]-sulfinoamino]propyl]-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[4-[3-[[3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-6-yl]-sulfinoamino]propyl]-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 700.56 g/mol, XLogP of 7.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[3-carbamoyl-5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1-benzofuran-6-yl]-sulfinoamino]propyl]-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123428164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).