5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C35H30FN3O3 — CID 59275576

About 5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 59275576) has the molecular formula C35H30FN3O3 and a molecular weight of 559.64 g/mol. Its IUPAC name is 5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 59275576
• Molecular Formula: C35H30FN3O3
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.23
• IUPAC Name: 5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4cccc(CC#N)c4)c(C(=O)NCC(C)C)c3)cc12
• InChI: InChI=1S/C35H30FN3O3/c1-21(2)20-39-34(40)29-18-24(9-13-28(29)26-6-4-5-22(17-26)15-16-37)25-10-14-31-30(19-25)32(35(41)38-3)33(42-31)23-7-11-27(36)12-8-23/h4-14,17-19,21H,15,20H2,1-3H3,(H,38,41)(H,39,40)
• InChIKey: HQMXDJJLUMPPOP-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 95.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 59275576) is 5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4cccc(CC#N)c4)c(C(=O)NCC(C)C)c3)cc12.

What is the InChIKey of 5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is HQMXDJJLUMPPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN3O3/c1-21(2)20-39-34(40)29-18-24(9-13-28(29)26-6-4-5-22(17-26)15-16-37)25-10-14-31-30(19-25)32(35(41)38-3)33(42-31)23-7-11-27(36)12-8-23/h4-14,17-19,21H,15,20H2,1-3H3,(H,38,41)(H,39,40).

What are the key properties of 5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 559.64 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(cyanomethyl)phenyl]-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).