2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanamine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

C43H31F8N7O5S2 — CID 159000304

About 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanamine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanamine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 159000304) has the molecular formula C43H31F8N7O5S2 and a molecular weight of 941.88 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanamine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanamine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• PubChem CID: 159000304
• Molecular Formula: C43H31F8N7O5S2
• Molecular Weight: 941.88 g/mol
• Exact Mass: 941.17
• IUPAC Name: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanamine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• SMILES: NCCc1nc(-c2ccc(F)cc2)cs1.O=C(CCCc1nc(-c2ccc(F)cc2)cs1)c1cccc(-c2noc(C(F)(F)F)n2)c1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C22H15F4N3O2S.C11H11FN2S.C10H5F3N2O3/c23-16-9-7-13(8-10-16)17-12-32-19(27-17)6-2-5-18(30)14-3-1-4-15(11-14)20-28-21(31-29-20)22(24,25)26;12-9-3-1-8(2-4-9)10-7-15-11(14-10)5-6-13;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17/h1,3-4,7-12H,2,5-6H2;1-4,7H,5-6,13H2;1-4H,(H,16,17)
• InChIKey: JRGLCWCCYWROIQ-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 184.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.88
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanamine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The IUPAC name of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanamine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 159000304) is 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanamine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

What is the SMILES notation for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanamine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The canonical SMILES for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanamine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is NCCc1nc(-c2ccc(F)cc2)cs1.O=C(CCCc1nc(-c2ccc(F)cc2)cs1)c1cccc(-c2noc(C(F)(F)F)n2)c1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1.

What is the InChIKey of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanamine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The InChIKey is JRGLCWCCYWROIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O2S.C11H11FN2S.C10H5F3N2O3/c23-16-9-7-13(8-10-16)17-12-32-19(27-17)6-2-5-18(30)14-3-1-4-15(11-14)20-28-21(31-29-20)22(24,25)26;12-9-3-1-8(2-4-9)10-7-15-11(14-10)5-6-13;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17/h1,3-4,7-12H,2,5-6H2;1-4,7H,5-6,13H2;1-4H,(H,16,17).

What are the key properties of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanamine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanamine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 941.88 g/mol, XLogP of 11.13, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanamine;4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 159000304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).