2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid

C30H24F2N2O5 — CID 85470490

About 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid

2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid (PubChem CID 85470490) has the molecular formula C30H24F2N2O5 and a molecular weight of 530.53 g/mol. Its IUPAC name is 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid
• PubChem CID: 85470490
• Molecular Formula: C30H24F2N2O5
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.17
• IUPAC Name: 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)O)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12
• InChI: InChI=1S/C30H24F2N2O5/c1-33-29(38)26-22-11-20(17-4-7-23(32)21(8-17)28(37)34-30-12-15(13-30)14-30)18(10-25(35)36)9-24(22)39-27(26)16-2-5-19(31)6-3-16/h2-9,11,15H,10,12-14H2,1H3,(H,33,38)(H,34,37)(H,35,36)
• InChIKey: JUMQHWVBEUWTDF-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 108.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid?

The IUPAC name of 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid (CID 85470490) is 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid.

What is the SMILES notation for 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid?

The canonical SMILES for 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)O)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12.

What is the InChIKey of 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid?

The InChIKey is JUMQHWVBEUWTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N2O5/c1-33-29(38)26-22-11-20(17-4-7-23(32)21(8-17)28(37)34-30-12-15(13-30)14-30)18(10-25(35)36)9-24(22)39-27(26)16-2-5-19(31)6-3-16/h2-9,11,15H,10,12-14H2,1H3,(H,33,38)(H,34,37)(H,35,36).

What are the key properties of 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid?

2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid has a molecular weight of 530.53 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetic acid is sourced from PubChem (CID 85470490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).