5-[3-[(2,2-difluoro-2-phenylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C33H28F3N3O3 — CID 122503535

About 5-[3-[(2,2-difluoro-2-phenylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-[(2,2-difluoro-2-phenylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 122503535) has the molecular formula C33H28F3N3O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is 5-[3-[(2,2-difluoro-2-phenylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(2,2-difluoro-2-phenylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 122503535
• Molecular Formula: C33H28F3N3O3
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.21
• IUPAC Name: 5-[3-[(2,2-difluoro-2-phenylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NCC(F)(F)c2ccccc2)c1
• InChI: InChI=1S/C33H28F3N3O3/c1-3-38-27-18-28-26(29(32(41)37-2)30(42-28)20-12-14-24(34)15-13-20)17-25(27)21-8-7-9-22(16-21)31(40)39-19-33(35,36)23-10-5-4-6-11-23/h4-18,38H,3,19H2,1-2H3,(H,37,41)(H,39,40)
• InChIKey: SNHVLPAWHYEWEI-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 83.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,2-difluoro-2-phenylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-[(2,2-difluoro-2-phenylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 122503535) is 5-[3-[(2,2-difluoro-2-phenylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-[(2,2-difluoro-2-phenylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-[(2,2-difluoro-2-phenylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NCC(F)(F)c2ccccc2)c1.

What is the InChIKey of 5-[3-[(2,2-difluoro-2-phenylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is SNHVLPAWHYEWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N3O3/c1-3-38-27-18-28-26(29(32(41)37-2)30(42-28)20-12-14-24(34)15-13-20)17-25(27)21-8-7-9-22(16-21)31(40)39-19-33(35,36)23-10-5-4-6-11-23/h4-18,38H,3,19H2,1-2H3,(H,37,41)(H,39,40).

What are the key properties of 5-[3-[(2,2-difluoro-2-phenylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[3-[(2,2-difluoro-2-phenylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 571.60 g/mol, XLogP of 7.22, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2,2-difluoro-2-phenylethyl)carbamoyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122503535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).