bis(2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine);N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;2-(4-chlorophenyl)-1-ethyl-5-nitrobenzimidazole;2-(4-chlorophenyl)-6-nitro-1H-benzimidazole

C85H74Cl5F2N17O6 — CID 159986774

About bis(2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine);N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;2-(4-chlorophenyl)-1-ethyl-5-nitrobenzimidazole;2-(4-chlorophenyl)-6-nitro-1H-benzimidazole

bis(2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine);N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;2-(4-chlorophenyl)-1-ethyl-5-nitrobenzimidazole;2-(4-chlorophenyl)-6-nitro-1H-benzimidazole (PubChem CID 159986774) has the molecular formula C85H74Cl5F2N17O6 and a molecular weight of 1644.90 g/mol. Its IUPAC name is bis(2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine);N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;2-(4-chlorophenyl)-1-ethyl-5-nitrobenzimidazole;2-(4-chlorophenyl)-6-nitro-1H-benzimidazole.

Molecular Properties

• Compound Name: bis(2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine);N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;2-(4-chlorophenyl)-1-ethyl-5-nitrobenzimidazole;2-(4-chlorophenyl)-6-nitro-1H-benzimidazole
• PubChem CID: 159986774
• Molecular Formula: C85H74Cl5F2N17O6
• Molecular Weight: 1644.90 g/mol
• Exact Mass: 1641.44
• IUPAC Name: bis(2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine);N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;2-(4-chlorophenyl)-1-ethyl-5-nitrobenzimidazole;2-(4-chlorophenyl)-6-nitro-1H-benzimidazole
• SMILES: CCn1c(-c2ccc(Cl)cc2)nc2cc(N)ccc21.CCn1c(-c2ccc(Cl)cc2)nc2cc(N)ccc21.CCn1c(-c2ccc(Cl)cc2)nc2cc(NC(=O)c3cc(CNC(=O)C(C)C)cnc3C(F)F)ccc21.CCn1c(-c2ccc(Cl)cc2)nc2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1
• InChI: InChI=1S/C27H26ClF2N5O2.C15H12ClN3O2.2C15H14ClN3.C13H8ClN3O2/c1-4-35-22-10-9-19(12-21(22)34-25(35)17-5-7-18(28)8-6-17)33-27(37)20-11-16(13-31-23(20)24(29)30)14-32-26(36)15(2)3;1-2-18-14-8-7-12(19(20)21)9-13(14)17-15(18)10-3-5-11(16)6-4-10;2*1-2-19-14-8-7-12(17)9-13(14)18-15(19)10-3-5-11(16)6-4-10;14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(18)19)7-12(11)16-13/h5-13,15,24H,4,14H2,1-3H3,(H,32,36)(H,33,37);3-9H,2H2,1H3;2*3-9H,2,17H2,1H3;1-7H,(H,15,16)
• InChIKey: OGKZDDLBBSVKDP-UHFFFAOYSA-N
• XLogP: 22.23
• TPSA: 309.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1644.90
LogP ≤ 5	22.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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 bis(2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine);N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;2-(4-chlorophenyl)-1-ethyl-5-nitrobenzimidazole;2-(4-chlorophenyl)-6-nitro-1H-benzimidazole?

The IUPAC name of bis(2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine);N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;2-(4-chlorophenyl)-1-ethyl-5-nitrobenzimidazole;2-(4-chlorophenyl)-6-nitro-1H-benzimidazole (CID 159986774) is bis(2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine);N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;2-(4-chlorophenyl)-1-ethyl-5-nitrobenzimidazole;2-(4-chlorophenyl)-6-nitro-1H-benzimidazole.

What is the SMILES notation for bis(2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine);N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;2-(4-chlorophenyl)-1-ethyl-5-nitrobenzimidazole;2-(4-chlorophenyl)-6-nitro-1H-benzimidazole?

The canonical SMILES for bis(2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine);N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;2-(4-chlorophenyl)-1-ethyl-5-nitrobenzimidazole;2-(4-chlorophenyl)-6-nitro-1H-benzimidazole is CCn1c(-c2ccc(Cl)cc2)nc2cc(N)ccc21.CCn1c(-c2ccc(Cl)cc2)nc2cc(N)ccc21.CCn1c(-c2ccc(Cl)cc2)nc2cc(NC(=O)c3cc(CNC(=O)C(C)C)cnc3C(F)F)ccc21.CCn1c(-c2ccc(Cl)cc2)nc2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1.

What is the InChIKey of bis(2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine);N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;2-(4-chlorophenyl)-1-ethyl-5-nitrobenzimidazole;2-(4-chlorophenyl)-6-nitro-1H-benzimidazole?

The InChIKey is OGKZDDLBBSVKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N5O2.C15H12ClN3O2.2C15H14ClN3.C13H8ClN3O2/c1-4-35-22-10-9-19(12-21(22)34-25(35)17-5-7-18(28)8-6-17)33-27(37)20-11-16(13-31-23(20)24(29)30)14-32-26(36)15(2)3;1-2-18-14-8-7-12(19(20)21)9-13(14)17-15(18)10-3-5-11(16)6-4-10;2*1-2-19-14-8-7-12(17)9-13(14)18-15(19)10-3-5-11(16)6-4-10;14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(18)19)7-12(11)16-13/h5-13,15,24H,4,14H2,1-3H3,(H,32,36)(H,33,37);3-9H,2H2,1H3;2*3-9H,2,17H2,1H3;1-7H,(H,15,16).

What are the key properties of bis(2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine);N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;2-(4-chlorophenyl)-1-ethyl-5-nitrobenzimidazole;2-(4-chlorophenyl)-6-nitro-1H-benzimidazole?

bis(2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine);N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;2-(4-chlorophenyl)-1-ethyl-5-nitrobenzimidazole;2-(4-chlorophenyl)-6-nitro-1H-benzimidazole has a molecular weight of 1644.90 g/mol, XLogP of 22.23, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine);N-[2-(4-chlorophenyl)-1-ethylbenzimidazol-5-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxamide;2-(4-chlorophenyl)-1-ethyl-5-nitrobenzimidazole;2-(4-chlorophenyl)-6-nitro-1H-benzimidazole is sourced from PubChem (CID 159986774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).