2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid

C40H28F8N10O5S2 — CID 158364939

About 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid

2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid (PubChem CID 158364939) has the molecular formula C40H28F8N10O5S2 and a molecular weight of 944.85 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid
• PubChem CID: 158364939
• Molecular Formula: C40H28F8N10O5S2
• Molecular Weight: 944.85 g/mol
• Exact Mass: 944.16
• IUPAC Name: 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid
• SMILES: NCCc1csc(-c2ccc(F)cc2)n1.O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cncc(-c2noc(C(F)(F)F)n2)c1.O=C(O)c1cncc(-c2noc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C20H13F4N5O2S.C11H11FN2S.C9H4F3N3O3/c21-14-3-1-11(2-4-14)18-27-15(10-32-18)5-6-26-17(30)13-7-12(8-25-9-13)16-28-19(31-29-16)20(22,23)24;12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11;10-9(11,12)8-14-6(15-18-8)4-1-5(7(16)17)3-13-2-4/h1-4,7-10H,5-6H2,(H,26,30);1-4,7H,5-6,13H2;1-3H,(H,16,17)
• InChIKey: GTXNQAXZRXSBAF-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 221.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.85
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid (CID 158364939) is 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid is NCCc1csc(-c2ccc(F)cc2)n1.O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cncc(-c2noc(C(F)(F)F)n2)c1.O=C(O)c1cncc(-c2noc(C(F)(F)F)n2)c1.

What is the InChIKey of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid?

The InChIKey is GTXNQAXZRXSBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5O2S.C11H11FN2S.C9H4F3N3O3/c21-14-3-1-11(2-4-14)18-27-15(10-32-18)5-6-26-17(30)13-7-12(8-25-9-13)16-28-19(31-29-16)20(22,23)24;12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11;10-9(11,12)8-14-6(15-18-8)4-1-5(7(16)17)3-13-2-4/h1-4,7-10H,5-6H2,(H,26,30);1-4,7H,5-6,13H2;1-3H,(H,16,17).

What are the key properties of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid?

2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid has a molecular weight of 944.85 g/mol, XLogP of 8.68, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxamide;5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 158364939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).