N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C27H26ClN5O3 — CID 54858257

About N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 54858257) has the molecular formula C27H26ClN5O3 and a molecular weight of 503.99 g/mol. Its IUPAC name is N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
• PubChem CID: 54858257
• Molecular Formula: C27H26ClN5O3
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.17
• IUPAC Name: N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
• SMILES: Cc1cc2[nH]c(-c3cccc(NC(=O)c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)c3)nc2cc1Cl
• InChI: InChI=1S/C27H26ClN5O3/c1-16-8-10-32(11-9-16)24-7-6-19(14-25(24)33(35)36)27(34)29-20-5-3-4-18(13-20)26-30-22-12-17(2)21(28)15-23(22)31-26/h3-7,12-16H,8-11H2,1-2H3,(H,29,34)(H,30,31)
• InChIKey: ZURJAKPHYWGHMA-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 104.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The IUPAC name of N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 54858257) is N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

What is the SMILES notation for N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The canonical SMILES for N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is Cc1cc2[nH]c(-c3cccc(NC(=O)c4ccc(N5CCC(C)CC5)c([N+](=O)[O-])c4)c3)nc2cc1Cl.

What is the InChIKey of N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The InChIKey is ZURJAKPHYWGHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O3/c1-16-8-10-32(11-9-16)24-7-6-19(14-25(24)33(35)36)27(34)29-20-5-3-4-18(13-20)26-30-22-12-17(2)21(28)15-23(22)31-26/h3-7,12-16H,8-11H2,1-2H3,(H,29,34)(H,30,31).

What are the key properties of N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 503.99 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 54858257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).