3-bromo-5-cyclopropyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]-7-(trifluoromethyl)-1-benzofuran-2-carboxamide

C24H23BrF3N3O3 — CID 130281678

About 3-bromo-5-cyclopropyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]-7-(trifluoromethyl)-1-benzofuran-2-carboxamide

3-bromo-5-cyclopropyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]-7-(trifluoromethyl)-1-benzofuran-2-carboxamide (PubChem CID 130281678) has the molecular formula C24H23BrF3N3O3 and a molecular weight of 538.36 g/mol. Its IUPAC name is 3-bromo-5-cyclopropyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]-7-(trifluoromethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-5-cyclopropyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]-7-(trifluoromethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 130281678
• Molecular Formula: C24H23BrF3N3O3
• Molecular Weight: 538.36 g/mol
• Exact Mass: 537.09
• IUPAC Name: 3-bromo-5-cyclopropyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]-7-(trifluoromethyl)-1-benzofuran-2-carboxamide
• SMILES: Cc1nnc(C23CCC(NC(=O)c4oc5c(C(F)(F)F)cc(C6CC6)cc5c4Br)(CC2)CC3)o1
• InChI: InChI=1S/C24H23BrF3N3O3/c1-12-30-31-21(33-12)22-4-7-23(8-5-22,9-6-22)29-20(32)19-17(25)15-10-14(13-2-3-13)11-16(18(15)34-19)24(26,27)28/h10-11,13H,2-9H2,1H3,(H,29,32)
• InChIKey: PUSVTZVVNAVLQK-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.36
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-cyclopropyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]-7-(trifluoromethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of 3-bromo-5-cyclopropyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]-7-(trifluoromethyl)-1-benzofuran-2-carboxamide (CID 130281678) is 3-bromo-5-cyclopropyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]-7-(trifluoromethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for 3-bromo-5-cyclopropyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]-7-(trifluoromethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for 3-bromo-5-cyclopropyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]-7-(trifluoromethyl)-1-benzofuran-2-carboxamide is Cc1nnc(C23CCC(NC(=O)c4oc5c(C(F)(F)F)cc(C6CC6)cc5c4Br)(CC2)CC3)o1.

What is the InChIKey of 3-bromo-5-cyclopropyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]-7-(trifluoromethyl)-1-benzofuran-2-carboxamide?

The InChIKey is PUSVTZVVNAVLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF3N3O3/c1-12-30-31-21(33-12)22-4-7-23(8-5-22,9-6-22)29-20(32)19-17(25)15-10-14(13-2-3-13)11-16(18(15)34-19)24(26,27)28/h10-11,13H,2-9H2,1H3,(H,29,32).

What are the key properties of 3-bromo-5-cyclopropyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]-7-(trifluoromethyl)-1-benzofuran-2-carboxamide?

3-bromo-5-cyclopropyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]-7-(trifluoromethyl)-1-benzofuran-2-carboxamide has a molecular weight of 538.36 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-cyclopropyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]-7-(trifluoromethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 130281678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).