2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoic acid;4-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

C45H55F6N9O7 — CID 161255031

About 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoic acid;4-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoic acid;4-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 161255031) has the molecular formula C45H55F6N9O7 and a molecular weight of 947.98 g/mol. Its IUPAC name is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoic acid;4-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoic acid;4-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 161255031
• Molecular Formula: C45H55F6N9O7
• Molecular Weight: 947.98 g/mol
• Exact Mass: 947.41
• IUPAC Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoic acid;4-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: Cc1cc(C2(C)CC(c3cc(C)c(C(=O)CCC(=O)NCC(F)(F)F)c(C)c3)=NO2)n(C)n1.Cc1cc(C2(C)CC(c3cc(C)c(C(=O)O)c(C)c3)=NO2)n(C)n1.NCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C23H27F3N4O3.C18H21N3O3.C4H7F3N2O/c1-13-8-16(17-11-22(4,33-29-17)19-10-15(3)28-30(19)5)9-14(2)21(13)18(31)6-7-20(32)27-12-23(24,25)26;1-10-6-13(7-11(2)16(10)17(22)23)14-9-18(4,24-20-14)15-8-12(3)19-21(15)5;5-4(6,7)2-9-3(10)1-8/h8-10H,6-7,11-12H2,1-5H3,(H,27,32);6-8H,9H2,1-5H3,(H,22,23);1-2,8H2,(H,9,10)
• InChIKey: VBUIHSKDBUAPSK-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 217.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.98
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoic acid;4-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoic acid;4-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 161255031) is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoic acid;4-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

What is the SMILES notation for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoic acid;4-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The canonical SMILES for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoic acid;4-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is Cc1cc(C2(C)CC(c3cc(C)c(C(=O)CCC(=O)NCC(F)(F)F)c(C)c3)=NO2)n(C)n1.Cc1cc(C2(C)CC(c3cc(C)c(C(=O)O)c(C)c3)=NO2)n(C)n1.NCC(=O)NCC(F)(F)F.

What is the InChIKey of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoic acid;4-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is VBUIHSKDBUAPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3.C18H21N3O3.C4H7F3N2O/c1-13-8-16(17-11-22(4,33-29-17)19-10-15(3)28-30(19)5)9-14(2)21(13)18(31)6-7-20(32)27-12-23(24,25)26;1-10-6-13(7-11(2)16(10)17(22)23)14-9-18(4,24-20-14)15-8-12(3)19-21(15)5;5-4(6,7)2-9-3(10)1-8/h8-10H,6-7,11-12H2,1-5H3,(H,27,32);6-8H,9H2,1-5H3,(H,22,23);1-2,8H2,(H,9,10).

What are the key properties of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoic acid;4-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoic acid;4-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 947.98 g/mol, XLogP of 6.73, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylbenzoic acid;4-[4-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2,6-dimethylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 161255031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).