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

C40H44BrCl2F6N9O5 — CID 158831002

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

2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[2-chloro-5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 158831002) has the molecular formula C40H44BrCl2F6N9O5 and a molecular weight of 995.65 g/mol. Its IUPAC name is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[2-chloro-5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[2-chloro-5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 158831002
• Molecular Formula: C40H44BrCl2F6N9O5
• Molecular Weight: 995.65 g/mol
• Exact Mass: 993.19
• IUPAC Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[2-chloro-5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: Cc1nn(C)cc1C1(C)CC(c2ccc(Cl)c(Br)c2)=NO1.Cc1nn(C)cc1C1(C)CC(c2ccc(Cl)c(C(=O)CCC(=O)NCC(F)(F)F)c2)=NO1.NCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C21H22ClF3N4O3.C15H15BrClN3O.C4H7F3N2O/c1-12-15(10-29(3)27-12)20(2)9-17(28-32-20)13-4-5-16(22)14(8-13)18(30)6-7-19(31)26-11-21(23,24)25;1-9-11(8-20(3)18-9)15(2)7-14(19-21-15)10-4-5-13(17)12(16)6-10;5-4(6,7)2-9-3(10)1-8/h4-5,8,10H,6-7,9,11H2,1-3H3,(H,26,31);4-6,8H,7H2,1-3H3;1-2,8H2,(H,9,10)
• InChIKey: IXAUIVYPLRUVKB-UHFFFAOYSA-N
• XLogP: 7.87
• 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	995.65
LogP ≤ 5	7.87
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-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[2-chloro-5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[2-chloro-5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 158831002) is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[2-chloro-5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-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-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[2-chloro-5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The canonical SMILES for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[2-chloro-5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is Cc1nn(C)cc1C1(C)CC(c2ccc(Cl)c(Br)c2)=NO1.Cc1nn(C)cc1C1(C)CC(c2ccc(Cl)c(C(=O)CCC(=O)NCC(F)(F)F)c2)=NO1.NCC(=O)NCC(F)(F)F.

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

The InChIKey is IXAUIVYPLRUVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O3.C15H15BrClN3O.C4H7F3N2O/c1-12-15(10-29(3)27-12)20(2)9-17(28-32-20)13-4-5-16(22)14(8-13)18(30)6-7-19(31)26-11-21(23,24)25;1-9-11(8-20(3)18-9)15(2)7-14(19-21-15)10-4-5-13(17)12(16)6-10;5-4(6,7)2-9-3(10)1-8/h4-5,8,10H,6-7,9,11H2,1-3H3,(H,26,31);4-6,8H,7H2,1-3H3;1-2,8H2,(H,9,10).

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

2-amino-N-(2,2,2-trifluoroethyl)acetamide;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[2-chloro-5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 995.65 g/mol, XLogP of 7.87, 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-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;4-[2-chloro-5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 158831002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).