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

C41H32Cl2F3N9O7 — CID 158988052

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

2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid (PubChem CID 158988052) has the molecular formula C41H32Cl2F3N9O7 and a molecular weight of 890.66 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-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic 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-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid
• PubChem CID: 158988052
• Molecular Formula: C41H32Cl2F3N9O7
• Molecular Weight: 890.66 g/mol
• Exact Mass: 889.18
• IUPAC Name: 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid
• SMILES: Cc1nc(-c2cncc(C(=O)O)c2)no1.NCCc1coc(-c2ccc(Cl)cc2)n1.O=C(CCCc1coc(-c2ccc(Cl)cc2)n1)c1cncc(-c2noc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C21H14ClF3N4O3.C11H11ClN2O.C9H7N3O3/c22-15-6-4-12(5-7-15)19-27-16(11-31-19)2-1-3-17(30)13-8-14(10-26-9-13)18-28-20(32-29-18)21(23,24)25;12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11;1-5-11-8(12-15-5)6-2-7(9(13)14)4-10-3-6/h4-11H,1-3H2;1-4,7H,5-6,13H2;2-4H,1H3,(H,13,14)
• InChIKey: JPUYGIAXILDVEW-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 236.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.66
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic 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-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid (CID 158988052) is 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic 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-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic 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-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid is Cc1nc(-c2cncc(C(=O)O)c2)no1.NCCc1coc(-c2ccc(Cl)cc2)n1.O=C(CCCc1coc(-c2ccc(Cl)cc2)n1)c1cncc(-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-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid?

The InChIKey is JPUYGIAXILDVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O3.C11H11ClN2O.C9H7N3O3/c22-15-6-4-12(5-7-15)19-27-16(11-31-19)2-1-3-17(30)13-8-14(10-26-9-13)18-28-20(32-29-18)21(23,24)25;12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11;1-5-11-8(12-15-5)6-2-7(9(13)14)4-10-3-6/h4-11H,1-3H2;1-4,7H,5-6,13H2;2-4H,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-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid?

2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanamine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid has a molecular weight of 890.66 g/mol, XLogP of 9.30, 12 rotatable bonds, 2 hydrogen bond donors, and 15 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-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]butan-1-one;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 158988052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).