2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);bis(3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole);4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole)

C90H100Br4Cl2F12N18O8 — CID 172953672

About 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);bis(3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole);4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole)

2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);bis(3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole);4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole) (PubChem CID 172953672) has the molecular formula C90H100Br4Cl2F12N18O8 and a molecular weight of 2180.41 g/mol. Its IUPAC name is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);bis(3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole);4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole).

Molecular Properties

• Compound Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);bis(3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole);4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole)
• PubChem CID: 172953672
• Molecular Formula: C90H100Br4Cl2F12N18O8
• Molecular Weight: 2180.41 g/mol
• Exact Mass: 2174.39
• IUPAC Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);bis(3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole);4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole)
• SMILES: C=C(c1cn(C)nc1C)C(F)(F)F.C=C(c1cn(C)nc1C)C(F)(F)F.Cc1ccc(/C(Cl)=N/O)cc1Br.Cc1ccc(/C(Cl)=N/O)cc1Br.Cc1ccc(C2=NOC(C)(c3cn(C)nc3C)C2)cc1Br.Cc1ccc(C2=NOC(C)(c3cn(C)nc3C)C2)cc1Br.Cc1ccc(C2=NOC(C)(c3cn(C)nc3C)C2)cc1C(=O)CCC(=O)NCC(F)(F)F.NCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C22H25F3N4O3.2C16H18BrN3O.2C8H7BrClNO.2C8H9F3N2.C4H7F3N2O/c1-13-5-6-15(9-16(13)19(30)7-8-20(31)26-12-22(23,24)25)18-10-21(3,32-28-18)17-11-29(4)27-14(17)2;2*1-10-5-6-12(7-14(10)17)15-8-16(3,21-19-15)13-9-20(4)18-11(13)2;2*1-5-2-3-6(4-7(5)9)8(10)11-12;2*1-5(8(9,10)11)7-4-13(3)12-6(7)2;5-4(6,7)2-9-3(10)1-8/h5-6,9,11H,7-8,10,12H2,1-4H3,(H,26,31);2*5-7,9H,8H2,1-4H3;2*2-4,12H,1H3;2*4H,1H2,2-3H3;1-2,8H2,(H,9,10)/b;;;2*11-8-
• InChIKey: FVKVWFXUZKAVAA-YJVIDAPLSA-N
• XLogP: 21.89
• TPSA: 320.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.41
LogP ≤ 5	21.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);bis(3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole);4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole)?

The IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);bis(3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole);4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole) (CID 172953672) is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);bis(3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole);4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole).

What is the SMILES notation for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);bis(3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole);4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole)?

The canonical SMILES for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);bis(3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole);4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole) is C=C(c1cn(C)nc1C)C(F)(F)F.C=C(c1cn(C)nc1C)C(F)(F)F.Cc1ccc(/C(Cl)=N/O)cc1Br.Cc1ccc(/C(Cl)=N/O)cc1Br.Cc1ccc(C2=NOC(C)(c3cn(C)nc3C)C2)cc1Br.Cc1ccc(C2=NOC(C)(c3cn(C)nc3C)C2)cc1Br.Cc1ccc(C2=NOC(C)(c3cn(C)nc3C)C2)cc1C(=O)CCC(=O)NCC(F)(F)F.NCC(=O)NCC(F)(F)F.

What is the InChIKey of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);bis(3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole);4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole)?

The InChIKey is FVKVWFXUZKAVAA-YJVIDAPLSA-N. The full InChI is InChI=1S/C22H25F3N4O3.2C16H18BrN3O.2C8H7BrClNO.2C8H9F3N2.C4H7F3N2O/c1-13-5-6-15(9-16(13)19(30)7-8-20(31)26-12-22(23,24)25)18-10-21(3,32-28-18)17-11-29(4)27-14(17)2;2*1-10-5-6-12(7-14(10)17)15-8-16(3,21-19-15)13-9-20(4)18-11(13)2;2*1-5-2-3-6(4-7(5)9)8(10)11-12;2*1-5(8(9,10)11)7-4-13(3)12-6(7)2;5-4(6,7)2-9-3(10)1-8/h5-6,9,11H,7-8,10,12H2,1-4H3,(H,26,31);2*5-7,9H,8H2,1-4H3;2*2-4,12H,1H3;2*4H,1H2,2-3H3;1-2,8H2,(H,9,10)/b;;;2*11-8-;;;.

What are the key properties of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);bis(3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole);4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole)?

2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);bis(3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole);4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole) has a molecular weight of 2180.41 g/mol, XLogP of 21.89, 17 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;bis((1Z)-3-bromo-N-hydroxy-4-methylbenzenecarboximidoyl chloride);bis(3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole);4-[5-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide;bis(1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole) is sourced from PubChem (CID 172953672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).