4-azido-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropyl)benzimidazol-2-yl]-2,3,5,6-tetrafluorobenzamide

C26H27F4N7O3 — CID 58742731

About 4-azido-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropyl)benzimidazol-2-yl]-2,3,5,6-tetrafluorobenzamide

4-azido-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropyl)benzimidazol-2-yl]-2,3,5,6-tetrafluorobenzamide (PubChem CID 58742731) has the molecular formula C26H27F4N7O3 and a molecular weight of 561.54 g/mol. Its IUPAC name is 4-azido-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropyl)benzimidazol-2-yl]-2,3,5,6-tetrafluorobenzamide.

Molecular Properties

• Compound Name: 4-azido-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropyl)benzimidazol-2-yl]-2,3,5,6-tetrafluorobenzamide
• PubChem CID: 58742731
• Molecular Formula: C26H27F4N7O3
• Molecular Weight: 561.54 g/mol
• Exact Mass: 561.21
• IUPAC Name: 4-azido-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropyl)benzimidazol-2-yl]-2,3,5,6-tetrafluorobenzamide
• SMILES: COCCCn1c(NC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
• InChI: InChI=1S/C26H27F4N7O3/c1-36(25(39)14-7-4-3-5-8-14)15-9-10-17-16(13-15)32-26(37(17)11-6-12-40-2)33-24(38)18-19(27)21(29)23(34-35-31)22(30)20(18)28/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,32,33,38)
• InChIKey: VOFJYANQRVIUEU-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 125.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-azido-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropyl)benzimidazol-2-yl]-2,3,5,6-tetrafluorobenzamide?

The IUPAC name of 4-azido-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropyl)benzimidazol-2-yl]-2,3,5,6-tetrafluorobenzamide (CID 58742731) is 4-azido-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropyl)benzimidazol-2-yl]-2,3,5,6-tetrafluorobenzamide.

What is the SMILES notation for 4-azido-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropyl)benzimidazol-2-yl]-2,3,5,6-tetrafluorobenzamide?

The canonical SMILES for 4-azido-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropyl)benzimidazol-2-yl]-2,3,5,6-tetrafluorobenzamide is COCCCn1c(NC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)nc2cc(N(C)C(=O)C3CCCCC3)ccc21.

What is the InChIKey of 4-azido-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropyl)benzimidazol-2-yl]-2,3,5,6-tetrafluorobenzamide?

The InChIKey is VOFJYANQRVIUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N7O3/c1-36(25(39)14-7-4-3-5-8-14)15-9-10-17-16(13-15)32-26(37(17)11-6-12-40-2)33-24(38)18-19(27)21(29)23(34-35-31)22(30)20(18)28/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,32,33,38).

What are the key properties of 4-azido-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropyl)benzimidazol-2-yl]-2,3,5,6-tetrafluorobenzamide?

4-azido-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropyl)benzimidazol-2-yl]-2,3,5,6-tetrafluorobenzamide has a molecular weight of 561.54 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-azido-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropyl)benzimidazol-2-yl]-2,3,5,6-tetrafluorobenzamide is sourced from PubChem (CID 58742731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).