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

C43H34Cl2F3N7O7 — CID 158237722

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

2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (PubChem CID 158237722) has the molecular formula C43H34Cl2F3N7O7 and a molecular weight of 888.69 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• PubChem CID: 158237722
• Molecular Formula: C43H34Cl2F3N7O7
• Molecular Weight: 888.69 g/mol
• Exact Mass: 887.18
• IUPAC Name: 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• SMILES: Cc1nc(-c2cccc(C(=O)O)c2)no1.NCCc1coc(-c2ccc(Cl)cc2)n1.O=C(CCCc1coc(-c2ccc(Cl)cc2)n1)c1cccc(-c2noc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C22H15ClF3N3O3.C11H11ClN2O.C10H8N2O3/c23-16-9-7-13(8-10-16)20-27-17(12-31-20)5-2-6-18(30)14-3-1-4-15(11-14)19-28-21(32-29-19)22(24,25)26;12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h1,3-4,7-12H,2,5-6H2;1-4,7H,5-6,13H2;2-5H,1H3,(H,13,14)
• InChIKey: GFECVXVZXDPDNM-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 210.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.69
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CID 158237722) is 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

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

The canonical SMILES for 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is Cc1nc(-c2cccc(C(=O)O)c2)no1.NCCc1coc(-c2ccc(Cl)cc2)n1.O=C(CCCc1coc(-c2ccc(Cl)cc2)n1)c1cccc(-c2noc(C(F)(F)F)n2)c1.

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

The InChIKey is GFECVXVZXDPDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O3.C11H11ClN2O.C10H8N2O3/c23-16-9-7-13(8-10-16)20-27-17(12-31-20)5-2-6-18(30)14-3-1-4-15(11-14)19-28-21(32-29-19)22(24,25)26;12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h1,3-4,7-12H,2,5-6H2;1-4,7H,5-6,13H2;2-5H,1H3,(H,13,14).

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

2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid has a molecular weight of 888.69 g/mol, XLogP of 10.51, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-1-one;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is sourced from PubChem (CID 158237722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).