2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-chloro-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)benzamide;2-chloro-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid

C41H42Cl2F9N9O7 — CID 158061004

About 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-chloro-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)benzamide;2-chloro-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid

2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-chloro-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)benzamide;2-chloro-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid (PubChem CID 158061004) has the molecular formula C41H42Cl2F9N9O7 and a molecular weight of 1014.73 g/mol. Its IUPAC name is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-chloro-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)benzamide;2-chloro-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-chloro-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)benzamide;2-chloro-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid
• PubChem CID: 158061004
• Molecular Formula: C41H42Cl2F9N9O7
• Molecular Weight: 1014.73 g/mol
• Exact Mass: 1013.24
• IUPAC Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-chloro-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)benzamide;2-chloro-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid
• SMILES: Cc1cc(C2(C)CC(c3ccc(Cl)c(C(=O)NCC(=O)CCC(F)(F)F)c3)=NO2)n(C)n1.Cn1nc(C(F)(F)F)cc1C1(C)CC(c2ccc(Cl)c(C(=O)O)c2)=NO1.NCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C21H22ClF3N4O3.C16H13ClF3N3O3.C4H7F3N2O/c1-12-8-18(29(3)27-12)20(2)10-17(28-32-20)13-4-5-16(22)15(9-13)19(31)26-11-14(30)6-7-21(23,24)25;1-15(13-6-12(16(18,19)20)21-23(13)2)7-11(22-26-15)8-3-4-10(17)9(5-8)14(24)25;5-4(6,7)2-9-3(10)1-8/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,26,31);3-6H,7H2,1-2H3,(H,24,25);1-2,8H2,(H,9,10)
• InChIKey: FKQHZRCDNAENIE-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 217.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.73
LogP ≤ 5	7.52
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;2-chloro-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)benzamide;2-chloro-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid?

The IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-chloro-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)benzamide;2-chloro-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid (CID 158061004) is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-chloro-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)benzamide;2-chloro-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid.

What is the SMILES notation for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-chloro-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)benzamide;2-chloro-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid?

The canonical SMILES for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-chloro-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)benzamide;2-chloro-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid is Cc1cc(C2(C)CC(c3ccc(Cl)c(C(=O)NCC(=O)CCC(F)(F)F)c3)=NO2)n(C)n1.Cn1nc(C(F)(F)F)cc1C1(C)CC(c2ccc(Cl)c(C(=O)O)c2)=NO1.NCC(=O)NCC(F)(F)F.

What is the InChIKey of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-chloro-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)benzamide;2-chloro-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid?

The InChIKey is FKQHZRCDNAENIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O3.C16H13ClF3N3O3.C4H7F3N2O/c1-12-8-18(29(3)27-12)20(2)10-17(28-32-20)13-4-5-16(22)15(9-13)19(31)26-11-14(30)6-7-21(23,24)25;1-15(13-6-12(16(18,19)20)21-23(13)2)7-11(22-26-15)8-3-4-10(17)9(5-8)14(24)25;5-4(6,7)2-9-3(10)1-8/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,26,31);3-6H,7H2,1-2H3,(H,24,25);1-2,8H2,(H,9,10).

What are the key properties of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-chloro-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)benzamide;2-chloro-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid?

2-amino-N-(2,2,2-trifluoroethyl)acetamide;2-chloro-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)benzamide;2-chloro-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 1014.73 g/mol, XLogP of 7.52, 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;2-chloro-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)benzamide;2-chloro-5-[5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 158061004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).