2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzimidazole-5-carboxamide

C29H29F3N8O3 — CID 22569860

About 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzimidazole-5-carboxamide

2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzimidazole-5-carboxamide (PubChem CID 22569860) has the molecular formula C29H29F3N8O3 and a molecular weight of 594.60 g/mol. Its IUPAC name is 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzimidazole-5-carboxamide
• PubChem CID: 22569860
• Molecular Formula: C29H29F3N8O3
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.23
• IUPAC Name: 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)NN4CCN(c5ccc(C(F)(F)F)cc5[N+](=O)[O-])CC4)ccc3n2C)cc1
• InChI: InChI=1S/C29H29F3N8O3/c1-37-23-9-7-20(16-22(23)35-26(37)11-4-18-2-5-19(6-3-18)27(33)34)28(41)36-39-14-12-38(13-15-39)24-10-8-21(29(30,31)32)17-25(24)40(42)43/h2-3,5-10,16-17H,4,11-15H2,1H3,(H3,33,34)(H,36,41)
• InChIKey: YEZOJOHHLNOPCT-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 146.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.60
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzimidazole-5-carboxamide?

The IUPAC name of 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzimidazole-5-carboxamide (CID 22569860) is 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)NN4CCN(c5ccc(C(F)(F)F)cc5[N+](=O)[O-])CC4)ccc3n2C)cc1.

What is the InChIKey of 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzimidazole-5-carboxamide?

The InChIKey is YEZOJOHHLNOPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O3/c1-37-23-9-7-20(16-22(23)35-26(37)11-4-18-2-5-19(6-3-18)27(33)34)28(41)36-39-14-12-38(13-15-39)24-10-8-21(29(30,31)32)17-25(24)40(42)43/h2-3,5-10,16-17H,4,11-15H2,1H3,(H3,33,34)(H,36,41).

What are the key properties of 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzimidazole-5-carboxamide?

2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzimidazole-5-carboxamide has a molecular weight of 594.60 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 22569860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).