5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide

C32H30F2N2O3 — CID 85470247

About 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide

5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide (PubChem CID 85470247) has the molecular formula C32H30F2N2O3 and a molecular weight of 528.60 g/mol. Its IUPAC name is 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
• PubChem CID: 85470247
• Molecular Formula: C32H30F2N2O3
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.22
• IUPAC Name: 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide
• SMILES: CCCc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(C(=O)NC23CC(C2)C3)c(F)cc1C
• InChI: InChI=1S/C32H30F2N2O3/c1-4-5-20-11-27-25(28(31(38)35-3)29(39-27)19-6-8-21(33)9-7-19)13-23(20)22-12-24(26(34)10-17(22)2)30(37)36-32-14-18(15-32)16-32/h6-13,18H,4-5,14-16H2,1-3H3,(H,35,38)(H,36,37)
• InChIKey: GIMLYBATQKFNFK-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 71.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide (CID 85470247) is 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide is CCCc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(C(=O)NC23CC(C2)C3)c(F)cc1C.

What is the InChIKey of 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide?

The InChIKey is GIMLYBATQKFNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N2O3/c1-4-5-20-11-27-25(28(31(38)35-3)29(39-27)19-6-8-21(33)9-7-19)13-23(20)22-12-24(26(34)10-17(22)2)30(37)36-32-14-18(15-32)16-32/h6-13,18H,4-5,14-16H2,1-3H3,(H,35,38)(H,36,37).

What are the key properties of 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide?

5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide has a molecular weight of 528.60 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluoro-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-propyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 85470247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).