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

C41H47F6N9O7 — CID 158148752

About 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[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;4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[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 158148752) has the molecular formula C41H47F6N9O7 and a molecular weight of 891.87 g/mol. Its IUPAC name is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[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;4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[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: 158148752
• Molecular Formula: C41H47F6N9O7
• Molecular Weight: 891.87 g/mol
• Exact Mass: 891.35
• IUPAC Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[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(C(=O)CCC(=O)NCC(F)(F)F)cc2)=NO1.Cc1nn(C)cc1C1(C)CC(c2ccc(C(=O)O)cc2)=NO1.NCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C21H23F3N4O3.C16H17N3O3.C4H7F3N2O/c1-13-16(11-28(3)26-13)20(2)10-17(27-31-20)14-4-6-15(7-5-14)18(29)8-9-19(30)25-12-21(22,23)24;1-10-13(9-19(3)17-10)16(2)8-14(18-22-16)11-4-6-12(7-5-11)15(20)21;5-4(6,7)2-9-3(10)1-8/h4-7,11H,8-10,12H2,1-3H3,(H,25,30);4-7,9H,8H2,1-3H3,(H,20,21);1-2,8H2,(H,9,10)
• InChIKey: FUVKLBPFZYKWTH-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 217.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.87
LogP ≤ 5	5.50
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-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[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;4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 158148752) is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[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;4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[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;4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[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(C(=O)CCC(=O)NCC(F)(F)F)cc2)=NO1.Cc1nn(C)cc1C1(C)CC(c2ccc(C(=O)O)cc2)=NO1.NCC(=O)NCC(F)(F)F.

What is the InChIKey of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[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 FUVKLBPFZYKWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3.C16H17N3O3.C4H7F3N2O/c1-13-16(11-28(3)26-13)20(2)10-17(27-31-20)14-4-6-15(7-5-14)18(29)8-9-19(30)25-12-21(22,23)24;1-10-13(9-19(3)17-10)16(2)8-14(18-22-16)11-4-6-12(7-5-11)15(20)21;5-4(6,7)2-9-3(10)1-8/h4-7,11H,8-10,12H2,1-3H3,(H,25,30);4-7,9H,8H2,1-3H3,(H,20,21);1-2,8H2,(H,9,10).

What are the key properties of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[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;4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[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 891.87 g/mol, XLogP of 5.50, 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-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[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 158148752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).