5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide

C32H27F5N2O3 — CID 123890566

About 5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide

5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide (PubChem CID 123890566) has the molecular formula C32H27F5N2O3 and a molecular weight of 582.57 g/mol. Its IUPAC name is 5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide
• PubChem CID: 123890566
• Molecular Formula: C32H27F5N2O3
• Molecular Weight: 582.57 g/mol
• Exact Mass: 582.19
• IUPAC Name: 5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CCC(F)(F)F)c(-c3ccc(F)c(C(=O)NC4CC5CC4C5)c3)cc12
• InChI: InChI=1S/C32H27F5N2O3/c1-38-31(41)28-24-15-22(18-4-7-25(34)23(13-18)30(40)39-26-12-16-10-20(26)11-16)19(8-9-32(35,36)37)14-27(24)42-29(28)17-2-5-21(33)6-3-17/h2-7,13-16,20,26H,8-12H2,1H3,(H,38,41)(H,39,40)
• InChIKey: MZUBPRLRSIEYTC-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 71.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.57
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide (CID 123890566) is 5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CCC(F)(F)F)c(-c3ccc(F)c(C(=O)NC4CC5CC4C5)c3)cc12.

What is the InChIKey of 5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide?

The InChIKey is MZUBPRLRSIEYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F5N2O3/c1-38-31(41)28-24-15-22(18-4-7-25(34)23(13-18)30(40)39-26-12-16-10-20(26)11-16)19(8-9-32(35,36)37)14-27(24)42-29(28)17-2-5-21(33)6-3-17/h2-7,13-16,20,26H,8-12H2,1H3,(H,38,41)(H,39,40).

What are the key properties of 5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide?

5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide has a molecular weight of 582.57 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-bicyclo[2.1.1]hexanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123890566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).