5-[5-[[1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide

C32H28FN5O3 — CID 90763506

About 5-[5-[[1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide

5-[5-[[1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide (PubChem CID 90763506) has the molecular formula C32H28FN5O3 and a molecular weight of 549.61 g/mol. Its IUPAC name is 5-[5-[[1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[[1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
• PubChem CID: 90763506
• Molecular Formula: C32H28FN5O3
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.22
• IUPAC Name: 5-[5-[[1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
• SMILES: Cc1ccc(C(=O)NC2(c3n[nH]c(C4CC4)n3)CC2)cc1-c1ccc2oc(Cc3ccc(F)cc3)c(C(N)=O)c2c1
• InChI: InChI=1S/C32H28FN5O3/c1-17-2-5-21(30(40)36-32(12-13-32)31-35-29(37-38-31)19-6-7-19)16-23(17)20-8-11-25-24(15-20)27(28(34)39)26(41-25)14-18-3-9-22(33)10-4-18/h2-5,8-11,15-16,19H,6-7,12-14H2,1H3,(H2,34,39)(H,36,40)(H,35,37,38)
• InChIKey: XNMWNVNWGRZQEV-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 126.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[5-[[1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide (CID 90763506) is 5-[5-[[1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[5-[[1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[5-[[1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide is Cc1ccc(C(=O)NC2(c3n[nH]c(C4CC4)n3)CC2)cc1-c1ccc2oc(Cc3ccc(F)cc3)c(C(N)=O)c2c1.

What is the InChIKey of 5-[5-[[1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide?

The InChIKey is XNMWNVNWGRZQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O3/c1-17-2-5-21(30(40)36-32(12-13-32)31-35-29(37-38-31)19-6-7-19)16-23(17)20-8-11-25-24(15-20)27(28(34)39)26(41-25)14-18-3-9-22(33)10-4-18/h2-5,8-11,15-16,19H,6-7,12-14H2,1H3,(H2,34,39)(H,36,40)(H,35,37,38).

What are the key properties of 5-[5-[[1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide?

5-[5-[[1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide has a molecular weight of 549.61 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90763506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).