2-(2,6-dichlorophenyl)-N-(3,5-difluorophenyl)-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide

C40H23Cl4F2N7O4 — CID 159081677

IUPAC2-(2,6-dichlorophenyl)-N-(3,5-difluorophenyl)-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)c1ccc2nc(-c3c(Cl)cccc3Cl)[nH]c2c1.O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2nc(-c3c(Cl)cccc3Cl)[nH]c2c1
InChIInChI=1S/C20H11Cl2F2N3O.C20H12Cl2N4O3/c21-14-2-1-3-15(22)18(14)19-26-16-5-4-10(6-17(16)27-19)20(28)25-13-8-11(23)7-12(24)9-13;21-14-2-1-3-15(22)18(14)19-24-16-9-4-11(10-17(16)25-19)20(27)23-12-5-7-13(8-6-12)26(28)29/h1-9H,(H,25,28)(H,26,27);1-10H,(H,23,27)(H,24,25)
InChIKeyKAYAXBKZVZHPQT-UHFFFAOYSA-N
MW845.48 g/mol
LogP11.76
Rot. Bonds7

About 2-(2,6-dichlorophenyl)-N-(3,5-difluorophenyl)-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide

2-(2,6-dichlorophenyl)-N-(3,5-difluorophenyl)-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 159081677) has the molecular formula C40H23Cl4F2N7O4 and a molecular weight of 845.48 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-N-(3,5-difluorophenyl)-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-N-(3,5-difluorophenyl)-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
PubChem CID159081677
Molecular FormulaC40H23Cl4F2N7O4
Molecular Weight845.48 g/mol
Exact Mass843.05
IUPAC Name2-(2,6-dichlorophenyl)-N-(3,5-difluorophenyl)-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)c1ccc2nc(-c3c(Cl)cccc3Cl)[nH]c2c1.O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2nc(-c3c(Cl)cccc3Cl)[nH]c2c1
InChIInChI=1S/C20H11Cl2F2N3O.C20H12Cl2N4O3/c21-14-2-1-3-15(22)18(14)19-26-16-5-4-10(6-17(16)27-19)20(28)25-13-8-11(23)7-12(24)9-13;21-14-2-1-3-15(22)18(14)19-24-16-9-4-11(10-17(16)25-19)20(27)23-12-5-7-13(8-6-12)26(28)29/h1-9H,(H,25,28)(H,26,27);1-10H,(H,23,27)(H,24,25)
InChIKeyKAYAXBKZVZHPQT-UHFFFAOYSA-N
XLogP11.76
TPSA158.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.48
LogP ≤ 511.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-N-(3,5-difluorophenyl)-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(2,6-dichlorophenyl)-N-(3,5-difluorophenyl)-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide (CID 159081677) is 2-(2,6-dichlorophenyl)-N-(3,5-difluorophenyl)-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-N-(3,5-difluorophenyl)-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2,6-dichlorophenyl)-N-(3,5-difluorophenyl)-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide is O=C(Nc1cc(F)cc(F)c1)c1ccc2nc(-c3c(Cl)cccc3Cl)[nH]c2c1.O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2nc(-c3c(Cl)cccc3Cl)[nH]c2c1.
What is the InChIKey of 2-(2,6-dichlorophenyl)-N-(3,5-difluorophenyl)-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is KAYAXBKZVZHPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2F2N3O.C20H12Cl2N4O3/c21-14-2-1-3-15(22)18(14)19-26-16-5-4-10(6-17(16)27-19)20(28)25-13-8-11(23)7-12(24)9-13;21-14-2-1-3-15(22)18(14)19-24-16-9-4-11(10-17(16)25-19)20(27)23-12-5-7-13(8-6-12)26(28)29/h1-9H,(H,25,28)(H,26,27);1-10H,(H,23,27)(H,24,25).
What are the key properties of 2-(2,6-dichlorophenyl)-N-(3,5-difluorophenyl)-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide?
2-(2,6-dichlorophenyl)-N-(3,5-difluorophenyl)-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 845.48 g/mol, XLogP of 11.76, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-N-(3,5-difluorophenyl)-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 159081677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).