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

C47H42Cl2F3N7O7 — CID 160848847

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

2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (PubChem CID 160848847) has the molecular formula C47H42Cl2F3N7O7 and a molecular weight of 944.79 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-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]-2-methylpropan-1-amine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• PubChem CID: 160848847
• Molecular Formula: C47H42Cl2F3N7O7
• Molecular Weight: 944.79 g/mol
• Exact Mass: 943.25
• IUPAC Name: 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• SMILES: CC(C)(CCC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1coc(-c2ccc(Cl)cc2)n1.CC(C)(CN)c1coc(-c2ccc(Cl)cc2)n1.Cc1nc(-c2cccc(C(=O)O)c2)no1
• InChI: InChI=1S/C24H19ClF3N3O3.C13H15ClN2O.C10H8N2O3/c1-23(2,19-13-33-21(29-19)14-6-8-17(25)9-7-14)11-10-18(32)15-4-3-5-16(12-15)20-30-22(34-31-20)24(26,27)28;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h3-9,12-13H,10-11H2,1-2H3;3-7H,8,15H2,1-2H3;2-5H,1H3,(H,13,14)
• InChIKey: SIZOXMDOWXAIIJ-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 210.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.79
LogP ≤ 5	11.98
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]-2-methylpropan-1-amine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-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]-2-methylpropan-1-amine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CID 160848847) is 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-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]-2-methylpropan-1-amine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-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]-2-methylpropan-1-amine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is CC(C)(CCC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1coc(-c2ccc(Cl)cc2)n1.CC(C)(CN)c1coc(-c2ccc(Cl)cc2)n1.Cc1nc(-c2cccc(C(=O)O)c2)no1.

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

The InChIKey is SIZOXMDOWXAIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O3.C13H15ClN2O.C10H8N2O3/c1-23(2,19-13-33-21(29-19)14-6-8-17(25)9-7-14)11-10-18(32)15-4-3-5-16(12-15)20-30-22(34-31-20)24(26,27)28;1-13(2,8-15)11-7-17-12(16-11)9-3-5-10(14)6-4-9;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h3-9,12-13H,10-11H2,1-2H3;3-7H,8,15H2,1-2H3;2-5H,1H3,(H,13,14).

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

2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-methylpropan-1-amine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid has a molecular weight of 944.79 g/mol, XLogP of 11.98, 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]-2-methylpropan-1-amine;4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-4-methyl-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is sourced from PubChem (CID 160848847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).