2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide

C32H28FN3O4 — CID 129090838

About 2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 129090838) has the molecular formula C32H28FN3O4 and a molecular weight of 537.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 129090838
• Molecular Formula: C32H28FN3O4
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.21
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)Cc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC23CC24CC3C4)c1
• InChI: InChI=1S/C32H28FN3O4/c1-34-26(37)12-20-11-25-24(27(30(39)35-2)28(40-25)17-6-8-22(33)9-7-17)13-23(20)18-4-3-5-19(10-18)29(38)36-32-16-31(32)14-21(32)15-31/h3-11,13,21H,12,14-16H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)
• InChIKey: ZPJKNLMGALKOQG-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide (CID 129090838) is 2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)Cc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC23CC24CC3C4)c1.

What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?

The InChIKey is ZPJKNLMGALKOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O4/c1-34-26(37)12-20-11-25-24(27(30(39)35-2)28(40-25)17-6-8-22(33)9-7-17)13-23(20)18-4-3-5-19(10-18)29(38)36-32-16-31(32)14-21(32)15-31/h3-11,13,21H,12,14-16H2,1-2H3,(H,34,37)(H,35,39)(H,36,38).

What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 537.59 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 129090838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).