2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

C42H50BrF6N9O5 — CID 157299826

About 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 157299826) has the molecular formula C42H50BrF6N9O5 and a molecular weight of 954.81 g/mol. Its IUPAC name is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 157299826
• Molecular Formula: C42H50BrF6N9O5
• Molecular Weight: 954.81 g/mol
• Exact Mass: 953.30
• IUPAC Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: Cc1ccc(C2=NOC(C)(c3cn(C)nc3C)C2)cc1Br.Cc1ccc(C2=NOC(C)(c3cn(C)nc3C)C2)cc1C(=O)CCC(=O)NCC(F)(F)F.NCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C22H25F3N4O3.C16H18BrN3O.C4H7F3N2O/c1-13-5-6-15(9-16(13)19(30)7-8-20(31)26-12-22(23,24)25)18-10-21(3,32-28-18)17-11-29(4)27-14(17)2;1-10-5-6-12(7-14(10)17)15-8-16(3,21-19-15)13-9-20(4)18-11(13)2;5-4(6,7)2-9-3(10)1-8/h5-6,9,11H,7-8,10,12H2,1-4H3,(H,26,31);5-7,9H,8H2,1-4H3;1-2,8H2,(H,9,10)
• InChIKey: BBTQBUFFMNGQNZ-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 180.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.81
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 157299826) is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

What is the SMILES notation for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The canonical SMILES for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is Cc1ccc(C2=NOC(C)(c3cn(C)nc3C)C2)cc1Br.Cc1ccc(C2=NOC(C)(c3cn(C)nc3C)C2)cc1C(=O)CCC(=O)NCC(F)(F)F.NCC(=O)NCC(F)(F)F.

What is the InChIKey of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is BBTQBUFFMNGQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3.C16H18BrN3O.C4H7F3N2O/c1-13-5-6-15(9-16(13)19(30)7-8-20(31)26-12-22(23,24)25)18-10-21(3,32-28-18)17-11-29(4)27-14(17)2;1-10-5-6-12(7-14(10)17)15-8-16(3,21-19-15)13-9-20(4)18-11(13)2;5-4(6,7)2-9-3(10)1-8/h5-6,9,11H,7-8,10,12H2,1-4H3,(H,26,31);5-7,9H,8H2,1-4H3;1-2,8H2,(H,9,10).

What are the key properties of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 954.81 g/mol, XLogP of 7.18, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 157299826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).