5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C37H27ClFN3O3 — CID 67211123

About 5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 67211123) has the molecular formula C37H27ClFN3O3 and a molecular weight of 616.09 g/mol. Its IUPAC name is 5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 67211123
• Molecular Formula: C37H27ClFN3O3
• Molecular Weight: 616.09 g/mol
• Exact Mass: 615.17
• IUPAC Name: 5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4Cl)c(C(=O)N(c4ccccn4)C4CC4)c3)cc12
• InChI: InChI=1S/C37H27ClFN3O3/c1-40-36(43)34-30-21-24(12-18-32(30)45-35(34)22-9-13-25(39)14-10-22)23-11-17-27(28-6-2-3-7-31(28)38)29(20-23)37(44)42(26-15-16-26)33-8-4-5-19-41-33/h2-14,17-21,26H,15-16H2,1H3,(H,40,43)
• InChIKey: HIRSKLHRIBGWQH-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.09
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 67211123) is 5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(-c4ccccc4Cl)c(C(=O)N(c4ccccn4)C4CC4)c3)cc12.

What is the InChIKey of 5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is HIRSKLHRIBGWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27ClFN3O3/c1-40-36(43)34-30-21-24(12-18-32(30)45-35(34)22-9-13-25(39)14-10-22)23-11-17-27(28-6-2-3-7-31(28)38)29(20-23)37(44)42(26-15-16-26)33-8-4-5-19-41-33/h2-14,17-21,26H,15-16H2,1H3,(H,40,43).

What are the key properties of 5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 616.09 g/mol, XLogP of 8.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-chlorophenyl)-3-[cyclopropyl(pyridin-2-yl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67211123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).