2-amino-N-(2,2,2-trifluoroethyl)acetamide;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;bis(methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]benzoate);bis(methyl 4-[(E)-hydroxyiminomethyl]benzoate);methyl 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

C102H91Cl2F27N18O22 — CID 172920206

About 2-amino-N-(2,2,2-trifluoroethyl)acetamide;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;bis(methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]benzoate);bis(methyl 4-[(E)-hydroxyiminomethyl]benzoate);methyl 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

2-amino-N-(2,2,2-trifluoroethyl)acetamide;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;bis(methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]benzoate);bis(methyl 4-[(E)-hydroxyiminomethyl]benzoate);methyl 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 172920206) has the molecular formula C102H91Cl2F27N18O22 and a molecular weight of 2504.81 g/mol. Its IUPAC name is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;bis(methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]benzoate);bis(methyl 4-[(E)-hydroxyiminomethyl]benzoate);methyl 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-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;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;bis(methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]benzoate);bis(methyl 4-[(E)-hydroxyiminomethyl]benzoate);methyl 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 172920206
• Molecular Formula: C102H91Cl2F27N18O22
• Molecular Weight: 2504.81 g/mol
• Exact Mass: 2502.55
• IUPAC Name: 2-amino-N-(2,2,2-trifluoroethyl)acetamide;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;bis(methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]benzoate);bis(methyl 4-[(E)-hydroxyiminomethyl]benzoate);methyl 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: C=C(c1cc(C)nn1C)C(F)(F)F.COC(=O)c1ccc(/C(Cl)=N/O)cc1.COC(=O)c1ccc(/C(Cl)=N/O)cc1.COC(=O)c1ccc(/C=N/O)cc1.COC(=O)c1ccc(/C=N/O)cc1.COC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)nn3C)(C(F)(F)F)C2)cc1.Cn1nc(C(F)(F)F)cc1C1(C(F)(F)F)CC(c2ccc(C(=O)CCC(=O)NCC(F)(F)F)cc2)=NO1.Cn1nc(C(F)(F)F)cc1C1(C(F)(F)F)CC(c2ccc(C(=O)O)cc2)=NO1.NCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C21H17F9N4O3.C17H13F6N3O3.C16H11F6N3O3.2C9H8ClNO3.2C9H9NO3.C8H9F3N2.C4H7F3N2O/c1-34-16(8-15(32-34)20(25,26)27)18(21(28,29)30)9-13(33-37-18)11-2-4-12(5-3-11)14(35)6-7-17(36)31-10-19(22,23)24;1-26-13(7-12(24-26)16(18,19)20)15(17(21,22)23)8-11(25-29-15)9-3-5-10(6-4-9)14(27)28-2;1-25-12(6-11(23-25)15(17,18)19)14(16(20,21)22)7-10(24-28-14)8-2-4-9(5-3-8)13(26)27;2*1-14-9(12)7-4-2-6(3-5-7)8(10)11-13;2*1-13-9(11)8-4-2-7(3-5-8)6-10-12;1-5-4-7(13(3)12-5)6(2)8(9,10)11;5-4(6,7)2-9-3(10)1-8/h2-5,8H,6-7,9-10H2,1H3,(H,31,36);3-7H,8H2,1-2H3;2-6H,7H2,1H3,(H,26,27);2*2-5,13H,1H3;2*2-6,12H,1H3;4H,2H2,1,3H3;1-2,8H2,(H,9,10)/b;;;2*11-8-;2*10-6+
• InChIKey: GWJMBJWAEULBCX-AFROWSQVSA-N
• XLogP: 20.38
• TPSA: 536.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2504.81
LogP ≤ 5	20.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;bis(methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]benzoate);bis(methyl 4-[(E)-hydroxyiminomethyl]benzoate);methyl 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-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;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;bis(methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]benzoate);bis(methyl 4-[(E)-hydroxyiminomethyl]benzoate);methyl 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 172920206) is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;bis(methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]benzoate);bis(methyl 4-[(E)-hydroxyiminomethyl]benzoate);methyl 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-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;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;bis(methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]benzoate);bis(methyl 4-[(E)-hydroxyiminomethyl]benzoate);methyl 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-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;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;bis(methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]benzoate);bis(methyl 4-[(E)-hydroxyiminomethyl]benzoate);methyl 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is C=C(c1cc(C)nn1C)C(F)(F)F.COC(=O)c1ccc(/C(Cl)=N/O)cc1.COC(=O)c1ccc(/C(Cl)=N/O)cc1.COC(=O)c1ccc(/C=N/O)cc1.COC(=O)c1ccc(/C=N/O)cc1.COC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)nn3C)(C(F)(F)F)C2)cc1.Cn1nc(C(F)(F)F)cc1C1(C(F)(F)F)CC(c2ccc(C(=O)CCC(=O)NCC(F)(F)F)cc2)=NO1.Cn1nc(C(F)(F)F)cc1C1(C(F)(F)F)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;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;bis(methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]benzoate);bis(methyl 4-[(E)-hydroxyiminomethyl]benzoate);methyl 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is GWJMBJWAEULBCX-AFROWSQVSA-N. The full InChI is InChI=1S/C21H17F9N4O3.C17H13F6N3O3.C16H11F6N3O3.2C9H8ClNO3.2C9H9NO3.C8H9F3N2.C4H7F3N2O/c1-34-16(8-15(32-34)20(25,26)27)18(21(28,29)30)9-13(33-37-18)11-2-4-12(5-3-11)14(35)6-7-17(36)31-10-19(22,23)24;1-26-13(7-12(24-26)16(18,19)20)15(17(21,22)23)8-11(25-29-15)9-3-5-10(6-4-9)14(27)28-2;1-25-12(6-11(23-25)15(17,18)19)14(16(20,21)22)7-10(24-28-14)8-2-4-9(5-3-8)13(26)27;2*1-14-9(12)7-4-2-6(3-5-7)8(10)11-13;2*1-13-9(11)8-4-2-7(3-5-8)6-10-12;1-5-4-7(13(3)12-5)6(2)8(9,10)11;5-4(6,7)2-9-3(10)1-8/h2-5,8H,6-7,9-10H2,1H3,(H,31,36);3-7H,8H2,1-2H3;2-6H,7H2,1H3,(H,26,27);2*2-5,13H,1H3;2*2-6,12H,1H3;4H,2H2,1,3H3;1-2,8H2,(H,9,10)/b;;;2*11-8-;2*10-6+;;.

What are the key properties of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;bis(methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]benzoate);bis(methyl 4-[(E)-hydroxyiminomethyl]benzoate);methyl 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?

2-amino-N-(2,2,2-trifluoroethyl)acetamide;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;bis(methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]benzoate);bis(methyl 4-[(E)-hydroxyiminomethyl]benzoate);methyl 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 2504.81 g/mol, XLogP of 20.38, 24 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole;bis(methyl 4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]benzoate);bis(methyl 4-[(E)-hydroxyiminomethyl]benzoate);methyl 4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate;4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 172920206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).