3-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid

C21H20F3N3O4S — CID 73442653

About 3-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid

3-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid (PubChem CID 73442653) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is 3-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
• PubChem CID: 73442653
• Molecular Formula: C21H20F3N3O4S
• Molecular Weight: 467.47 g/mol
• Exact Mass: 467.11
• IUPAC Name: 3-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
• SMILES: Cc1sc(NC(=O)C2=C(C(=O)O)C3CCC2CC3)c(-c2nc(C(F)(F)F)no2)c1C1CC1
• InChI: InChI=1S/C21H20F3N3O4S/c1-8-12(9-2-3-9)15(17-26-20(27-31-17)21(22,23)24)18(32-8)25-16(28)13-10-4-6-11(7-5-10)14(13)19(29)30/h9-11H,2-7H2,1H3,(H,25,28)(H,29,30)
• InChIKey: HXCOCQVXJUKVAX-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.47
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid (CID 73442653) is 3-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid is Cc1sc(NC(=O)C2=C(C(=O)O)C3CCC2CC3)c(-c2nc(C(F)(F)F)no2)c1C1CC1.

What is the InChIKey of 3-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?

The InChIKey is HXCOCQVXJUKVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-8-12(9-2-3-9)15(17-26-20(27-31-17)21(22,23)24)18(32-8)25-16(28)13-10-4-6-11(7-5-10)14(13)19(29)30/h9-11H,2-7H2,1H3,(H,25,28)(H,29,30).

What are the key properties of 3-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?

3-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid has a molecular weight of 467.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 73442653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).