N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide

C26H22F3N7O2 — CID 54542655

About N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide

N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide (PubChem CID 54542655) has the molecular formula C26H22F3N7O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 54542655
• Molecular Formula: C26H22F3N7O2
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.18
• IUPAC Name: N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide
• SMILES: [H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4n3CCNC(=O)c3ccc(OC(F)(F)F)cc3)[nH]c2c1
• InChI: InChI=1S/C26H22F3N7O2/c27-26(28,29)38-17-8-5-15(6-9-17)25(37)32-11-12-36-21-4-2-1-3-19(21)35-23(36)14-22-33-18-10-7-16(24(30)31)13-20(18)34-22/h1-10,13H,11-12,14H2,(H3,30,31)(H,32,37)(H,33,34)
• InChIKey: ZEIHDSWPVBNDIP-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 134.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide (CID 54542655) is N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4n3CCNC(=O)c3ccc(OC(F)(F)F)cc3)[nH]c2c1.

What is the InChIKey of N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide?

The InChIKey is ZEIHDSWPVBNDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O2/c27-26(28,29)38-17-8-5-15(6-9-17)25(37)32-11-12-36-21-4-2-1-3-19(21)35-23(36)14-22-33-18-10-7-16(24(30)31)13-20(18)34-22/h1-10,13H,11-12,14H2,(H3,30,31)(H,32,37)(H,33,34).

What are the key properties of N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide?

N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 521.50 g/mol, XLogP of 4.12, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 54542655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).