N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

C23H24F3N7O3 — CID 155083817

About N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083817) has the molecular formula C23H24F3N7O3 and a molecular weight of 503.49 g/mol. Its IUPAC name is N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
• PubChem CID: 155083817
• Molecular Formula: C23H24F3N7O3
• Molecular Weight: 503.49 g/mol
• Exact Mass: 503.19
• IUPAC Name: N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
• SMILES: CN(C)CC(=O)NCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3o1)n2C
• InChI: InChI=1S/C23H24F3N7O3/c1-32(2)12-19(34)27-8-9-28-20(35)13-4-7-17-16(10-13)29-21(33(17)3)31-22-30-15-6-5-14(23(24,25)26)11-18(15)36-22/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,34)(H,28,35)(H,29,30,31)
• InChIKey: LWAUWRHCFGEXLL-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 117.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?

The IUPAC name of N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083817) is N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

What is the SMILES notation for N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?

The canonical SMILES for N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is CN(C)CC(=O)NCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3o1)n2C.

What is the InChIKey of N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?

The InChIKey is LWAUWRHCFGEXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O3/c1-32(2)12-19(34)27-8-9-28-20(35)13-4-7-17-16(10-13)29-21(33(17)3)31-22-30-15-6-5-14(23(24,25)26)11-18(15)36-22/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,34)(H,28,35)(H,29,30,31).

What are the key properties of N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?

N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 503.49 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).