2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

C43H45F6N11O7 — CID 158059745

About 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-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;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 158059745) has the molecular formula C43H45F6N11O7 and a molecular weight of 941.89 g/mol. Its IUPAC name is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-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;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 158059745
• Molecular Formula: C43H45F6N11O7
• Molecular Weight: 941.89 g/mol
• Exact Mass: 941.34
• IUPAC Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: Cc1cc(C2(C)CC(c3ccc(C(=O)CCC(=O)NCC(F)(F)F)c(C#N)c3)=NO2)n(C)n1.Cc1cc(C2(C)CC(c3ccc(C(=O)O)c(C#N)c3)=NO2)n(C)n1.NCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C22H22F3N5O3.C17H16N4O3.C4H7F3N2O/c1-13-8-19(30(3)28-13)21(2)10-17(29-33-21)14-4-5-16(15(9-14)11-26)18(31)6-7-20(32)27-12-22(23,24)25;1-10-6-15(21(3)19-10)17(2)8-14(20-24-17)11-4-5-13(16(22)23)12(7-11)9-18;5-4(6,7)2-9-3(10)1-8/h4-5,8-9H,6-7,10,12H2,1-3H3,(H,27,32);4-7H,8H2,1-3H3,(H,22,23);1-2,8H2,(H,9,10)
• InChIKey: FKMNEYHCFMJXTA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 264.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.89
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-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;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 158059745) is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-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;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-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;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is Cc1cc(C2(C)CC(c3ccc(C(=O)CCC(=O)NCC(F)(F)F)c(C#N)c3)=NO2)n(C)n1.Cc1cc(C2(C)CC(c3ccc(C(=O)O)c(C#N)c3)=NO2)n(C)n1.NCC(=O)NCC(F)(F)F.

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

The InChIKey is FKMNEYHCFMJXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3.C17H16N4O3.C4H7F3N2O/c1-13-8-19(30(3)28-13)21(2)10-17(29-33-21)14-4-5-16(15(9-14)11-26)18(31)6-7-20(32)27-12-22(23,24)25;1-10-6-15(21(3)19-10)17(2)8-14(20-24-17)11-4-5-13(16(22)23)12(7-11)9-18;5-4(6,7)2-9-3(10)1-8/h4-5,8-9H,6-7,10,12H2,1-3H3,(H,27,32);4-7H,8H2,1-3H3,(H,22,23);1-2,8H2,(H,9,10).

What are the key properties of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-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;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 941.89 g/mol, XLogP of 5.24, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[2-cyano-4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 158059745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).