N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-(trifluoromethyl)benzamide;O-methylhydroxylamine;1-(4-nitrophenyl)pyrrole;2-nitro-5-pyrrol-1-ylaniline;hydrochloride

C47H41Cl2F3N10O6 — CID 158302660

About N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-(trifluoromethyl)benzamide;O-methylhydroxylamine;1-(4-nitrophenyl)pyrrole;2-nitro-5-pyrrol-1-ylaniline;hydrochloride

N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-(trifluoromethyl)benzamide;O-methylhydroxylamine;1-(4-nitrophenyl)pyrrole;2-nitro-5-pyrrol-1-ylaniline;hydrochloride (PubChem CID 158302660) has the molecular formula C47H41Cl2F3N10O6 and a molecular weight of 969.81 g/mol. Its IUPAC name is N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-(trifluoromethyl)benzamide;O-methylhydroxylamine;1-(4-nitrophenyl)pyrrole;2-nitro-5-pyrrol-1-ylaniline;hydrochloride.

Molecular Properties

• Compound Name: N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-(trifluoromethyl)benzamide;O-methylhydroxylamine;1-(4-nitrophenyl)pyrrole;2-nitro-5-pyrrol-1-ylaniline;hydrochloride
• PubChem CID: 158302660
• Molecular Formula: C47H41Cl2F3N10O6
• Molecular Weight: 969.81 g/mol
• Exact Mass: 968.25
• IUPAC Name: N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-(trifluoromethyl)benzamide;O-methylhydroxylamine;1-(4-nitrophenyl)pyrrole;2-nitro-5-pyrrol-1-ylaniline;hydrochloride
• SMILES: CON.Cc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(-n4cccc4)cc3[nH]2)c1.Cl.Nc1cc(-n2cccc2)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(-n2cccc2)cc1
• InChI: InChI=1S/C26H18ClF3N4O.C10H9N3O2.C10H8N2O2.CH5NO.ClH/c1-15-12-16(26(28,29)30)4-7-19(15)25(35)31-17-5-8-21(27)20(13-17)24-32-22-9-6-18(14-23(22)33-24)34-10-2-3-11-34;11-9-7-8(12-5-1-2-6-12)3-4-10(9)13(14)15;13-12(14)10-5-3-9(4-6-10)11-7-1-2-8-11;1-3-2;/h2-14H,1H3,(H,31,35)(H,32,33);1-7H,11H2;1-8H;2H2,1H3;1H
• InChIKey: HEYRDWJRSRLWQR-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 220.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.81
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-(trifluoromethyl)benzamide;O-methylhydroxylamine;1-(4-nitrophenyl)pyrrole;2-nitro-5-pyrrol-1-ylaniline;hydrochloride?

The IUPAC name of N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-(trifluoromethyl)benzamide;O-methylhydroxylamine;1-(4-nitrophenyl)pyrrole;2-nitro-5-pyrrol-1-ylaniline;hydrochloride (CID 158302660) is N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-(trifluoromethyl)benzamide;O-methylhydroxylamine;1-(4-nitrophenyl)pyrrole;2-nitro-5-pyrrol-1-ylaniline;hydrochloride.

What is the SMILES notation for N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-(trifluoromethyl)benzamide;O-methylhydroxylamine;1-(4-nitrophenyl)pyrrole;2-nitro-5-pyrrol-1-ylaniline;hydrochloride?

The canonical SMILES for N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-(trifluoromethyl)benzamide;O-methylhydroxylamine;1-(4-nitrophenyl)pyrrole;2-nitro-5-pyrrol-1-ylaniline;hydrochloride is CON.Cc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(-n4cccc4)cc3[nH]2)c1.Cl.Nc1cc(-n2cccc2)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(-n2cccc2)cc1.

What is the InChIKey of N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-(trifluoromethyl)benzamide;O-methylhydroxylamine;1-(4-nitrophenyl)pyrrole;2-nitro-5-pyrrol-1-ylaniline;hydrochloride?

The InChIKey is HEYRDWJRSRLWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N4O.C10H9N3O2.C10H8N2O2.CH5NO.ClH/c1-15-12-16(26(28,29)30)4-7-19(15)25(35)31-17-5-8-21(27)20(13-17)24-32-22-9-6-18(14-23(22)33-24)34-10-2-3-11-34;11-9-7-8(12-5-1-2-6-12)3-4-10(9)13(14)15;13-12(14)10-5-3-9(4-6-10)11-7-1-2-8-11;1-3-2;/h2-14H,1H3,(H,31,35)(H,32,33);1-7H,11H2;1-8H;2H2,1H3;1H.

What are the key properties of N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-(trifluoromethyl)benzamide;O-methylhydroxylamine;1-(4-nitrophenyl)pyrrole;2-nitro-5-pyrrol-1-ylaniline;hydrochloride?

N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-(trifluoromethyl)benzamide;O-methylhydroxylamine;1-(4-nitrophenyl)pyrrole;2-nitro-5-pyrrol-1-ylaniline;hydrochloride has a molecular weight of 969.81 g/mol, XLogP of 11.54, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-(trifluoromethyl)benzamide;O-methylhydroxylamine;1-(4-nitrophenyl)pyrrole;2-nitro-5-pyrrol-1-ylaniline;hydrochloride is sourced from PubChem (CID 158302660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).