N'-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid

C24H25F5N6O4 — CID 166234170

About N'-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid

N'-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid (PubChem CID 166234170) has the molecular formula C24H25F5N6O4 and a molecular weight of 556.49 g/mol. Its IUPAC name is N'-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N'-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 166234170
• Molecular Formula: C24H25F5N6O4
• Molecular Weight: 556.49 g/mol
• Exact Mass: 556.19
• IUPAC Name: N'-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(NC(=O)C(=O)Nc2ccc3nc(C(F)F)[nH]c3c2)ccc1N1CCN(C)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H24F2N6O2.C2HF3O2/c1-13-11-14(4-6-18(13)30-9-7-29(2)8-10-30)25-21(31)22(32)26-15-3-5-16-17(12-15)28-20(27-16)19(23)24;3-2(4,5)1(6)7/h3-6,11-12,19H,7-10H2,1-2H3,(H,25,31)(H,26,32)(H,27,28);(H,6,7)
• InChIKey: JKHSDHDJPFUCCT-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 130.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N'-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid (CID 166234170) is N'-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N'-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N'-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid is Cc1cc(NC(=O)C(=O)Nc2ccc3nc(C(F)F)[nH]c3c2)ccc1N1CCN(C)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N'-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid?

The InChIKey is JKHSDHDJPFUCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O2.C2HF3O2/c1-13-11-14(4-6-18(13)30-9-7-29(2)8-10-30)25-21(31)22(32)26-15-3-5-16-17(12-15)28-20(27-16)19(23)24;3-2(4,5)1(6)7/h3-6,11-12,19H,7-10H2,1-2H3,(H,25,31)(H,26,32)(H,27,28);(H,6,7).

What are the key properties of N'-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid?

N'-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid has a molecular weight of 556.49 g/mol, XLogP of 3.77, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166234170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).