2-(4-fluorophenyl)-5-[[4-[2-(4-methoxyphenyl)ethoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide

C41H36FN3O5 — CID 91093316

About 2-(4-fluorophenyl)-5-[[4-[2-(4-methoxyphenyl)ethoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[[4-[2-(4-methoxyphenyl)ethoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide (PubChem CID 91093316) has the molecular formula C41H36FN3O5 and a molecular weight of 669.75 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[[4-[2-(4-methoxyphenyl)ethoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[[4-[2-(4-methoxyphenyl)ethoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide
• PubChem CID: 91093316
• Molecular Formula: C41H36FN3O5
• Molecular Weight: 669.75 g/mol
• Exact Mass: 669.26
• IUPAC Name: 2-(4-fluorophenyl)-5-[[4-[2-(4-methoxyphenyl)ethoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide
• SMILES: COc1ccc(CCOc2cc(C)c(Cc3ccc4oc(-c5ccc(F)cc5)c(C(N)=O)c4c3)cc2C(=O)NC2(c3ccccn3)CC2)cc1
• InChI: InChI=1S/C41H36FN3O5/c1-25-21-35(49-20-16-26-6-13-31(48-2)14-7-26)33(40(47)45-41(17-18-41)36-5-3-4-19-44-36)24-29(25)22-27-8-15-34-32(23-27)37(39(43)46)38(50-34)28-9-11-30(42)12-10-28/h3-15,19,21,23-24H,16-18,20,22H2,1-2H3,(H2,43,46)(H,45,47)
• InChIKey: HWBNEJUHQMAUPL-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 116.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.75
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[[4-[2-(4-methoxyphenyl)ethoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-5-[[4-[2-(4-methoxyphenyl)ethoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide (CID 91093316) is 2-(4-fluorophenyl)-5-[[4-[2-(4-methoxyphenyl)ethoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-5-[[4-[2-(4-methoxyphenyl)ethoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-5-[[4-[2-(4-methoxyphenyl)ethoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide is COc1ccc(CCOc2cc(C)c(Cc3ccc4oc(-c5ccc(F)cc5)c(C(N)=O)c4c3)cc2C(=O)NC2(c3ccccn3)CC2)cc1.

What is the InChIKey of 2-(4-fluorophenyl)-5-[[4-[2-(4-methoxyphenyl)ethoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide?

The InChIKey is HWBNEJUHQMAUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36FN3O5/c1-25-21-35(49-20-16-26-6-13-31(48-2)14-7-26)33(40(47)45-41(17-18-41)36-5-3-4-19-44-36)24-29(25)22-27-8-15-34-32(23-27)37(39(43)46)38(50-34)28-9-11-30(42)12-10-28/h3-15,19,21,23-24H,16-18,20,22H2,1-2H3,(H2,43,46)(H,45,47).

What are the key properties of 2-(4-fluorophenyl)-5-[[4-[2-(4-methoxyphenyl)ethoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-5-[[4-[2-(4-methoxyphenyl)ethoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide has a molecular weight of 669.75 g/mol, XLogP of 7.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[[4-[2-(4-methoxyphenyl)ethoxy]-2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 91093316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).