2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide

C33H27FN2O3 — CID 91270861

About 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide

2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 91270861) has the molecular formula C33H27FN2O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 91270861
• Molecular Formula: C33H27FN2O3
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.20
• IUPAC Name: 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• SMILES: NC(=O)c1c(Cc2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC4(c5ccccc5)CCC4)c3)cc12
• InChI: InChI=1S/C33H27FN2O3/c34-26-13-10-21(11-14-26)18-29-30(31(35)37)27-20-23(12-15-28(27)39-29)22-6-4-7-24(19-22)32(38)36-33(16-5-17-33)25-8-2-1-3-9-25/h1-4,6-15,19-20H,5,16-18H2,(H2,35,37)(H,36,38)
• InChIKey: PSBADGBDZJWHQE-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 85.33 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	518.59
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 91270861) is 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is NC(=O)c1c(Cc2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC4(c5ccccc5)CCC4)c3)cc12.

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

The InChIKey is PSBADGBDZJWHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN2O3/c34-26-13-10-21(11-14-26)18-29-30(31(35)37)27-20-23(12-15-28(27)39-29)22-6-4-7-24(19-22)32(38)36-33(16-5-17-33)25-8-2-1-3-9-25/h1-4,6-15,19-20H,5,16-18H2,(H2,35,37)(H,36,38).

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

2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 91270861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).