N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(5-chloropyrimidin-2-yl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-methylphenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide

C77H60Cl3N19O4 — CID 160630521

IUPACN-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(5-chloropyrimidin-2-yl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-methylphenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(-c3ccccc3)nc3ccccc32)cc1.O=C(Cn1c(C2=CCC=N2)nc2ccccc21)Nc1ccc(Cl)nc1.O=C(Cn1c(C2=CCC=N2)nc2ccccc21)Nc1ncc(Cl)cn1.[C-]#[N+]c1ccc(NC(=O)Cn2c(C3=CCC=N3)nc3ccccc32)cc1Cl
InChIInChI=1S/C22H19N3O.C20H14ClN5O.C18H14ClN5O.C17H13ClN6O/c1-16-11-13-18(14-12-16)23-21(26)15-25-20-10-6-5-9-19(20)24-22(25)17-7-3-2-4-8-17;1-22-15-9-8-13(11-14(15)21)24-19(27)12-26-18-7-3-2-5-16(18)25-20(26)17-6-4-10-23-17;19-16-8-7-12(10-21-16)22-17(25)11-24-15-6-2-1-4-13(15)23-18(24)14-5-3-9-20-14;18-11-8-20-17(21-9-11)23-15(25)10-24-14-6-2-1-4-12(14)22-16(24)13-5-3-7-19-13/h2-14H,15H2,1H3,(H,23,26);2-3,5-11H,4,12H2,(H,24,27);1-2,4-10H,3,11H2,(H,22,25);1-2,4-9H,3,10H2,(H,20,21,23,25)
InChIKeyRHWBMRNZFBVFDW-UHFFFAOYSA-N
MW1421.81 g/mol
LogP15.82
Rot. Bonds16

About N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(5-chloropyrimidin-2-yl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-methylphenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide

N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(5-chloropyrimidin-2-yl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-methylphenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide (PubChem CID 160630521) has the molecular formula C77H60Cl3N19O4 and a molecular weight of 1421.81 g/mol. Its IUPAC name is N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(5-chloropyrimidin-2-yl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-methylphenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(5-chloropyrimidin-2-yl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-methylphenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide
PubChem CID160630521
Molecular FormulaC77H60Cl3N19O4
Molecular Weight1421.81 g/mol
Exact Mass1419.41
IUPAC NameN-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(5-chloropyrimidin-2-yl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-methylphenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(-c3ccccc3)nc3ccccc32)cc1.O=C(Cn1c(C2=CCC=N2)nc2ccccc21)Nc1ccc(Cl)nc1.O=C(Cn1c(C2=CCC=N2)nc2ccccc21)Nc1ncc(Cl)cn1.[C-]#[N+]c1ccc(NC(=O)Cn2c(C3=CCC=N3)nc3ccccc32)cc1Cl
InChIInChI=1S/C22H19N3O.C20H14ClN5O.C18H14ClN5O.C17H13ClN6O/c1-16-11-13-18(14-12-16)23-21(26)15-25-20-10-6-5-9-19(20)24-22(25)17-7-3-2-4-8-17;1-22-15-9-8-13(11-14(15)21)24-19(27)12-26-18-7-3-2-5-16(18)25-20(26)17-6-4-10-23-17;19-16-8-7-12(10-21-16)22-17(25)11-24-15-6-2-1-4-13(15)23-18(24)14-5-3-9-20-14;18-11-8-20-17(21-9-11)23-15(25)10-24-14-6-2-1-4-12(14)22-16(24)13-5-3-7-19-13/h2-14H,15H2,1H3,(H,23,26);2-3,5-11H,4,12H2,(H,24,27);1-2,4-10H,3,11H2,(H,22,25);1-2,4-9H,3,10H2,(H,20,21,23,25)
InChIKeyRHWBMRNZFBVFDW-UHFFFAOYSA-N
XLogP15.82
TPSA267.79 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.81
LogP ≤ 515.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(5-chloropyrimidin-2-yl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-methylphenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide?
The IUPAC name of N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(5-chloropyrimidin-2-yl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-methylphenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide (CID 160630521) is N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(5-chloropyrimidin-2-yl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-methylphenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(5-chloropyrimidin-2-yl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-methylphenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(5-chloropyrimidin-2-yl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-methylphenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide is Cc1ccc(NC(=O)Cn2c(-c3ccccc3)nc3ccccc32)cc1.O=C(Cn1c(C2=CCC=N2)nc2ccccc21)Nc1ccc(Cl)nc1.O=C(Cn1c(C2=CCC=N2)nc2ccccc21)Nc1ncc(Cl)cn1.[C-]#[N+]c1ccc(NC(=O)Cn2c(C3=CCC=N3)nc3ccccc32)cc1Cl.
What is the InChIKey of N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(5-chloropyrimidin-2-yl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-methylphenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide?
The InChIKey is RHWBMRNZFBVFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O.C20H14ClN5O.C18H14ClN5O.C17H13ClN6O/c1-16-11-13-18(14-12-16)23-21(26)15-25-20-10-6-5-9-19(20)24-22(25)17-7-3-2-4-8-17;1-22-15-9-8-13(11-14(15)21)24-19(27)12-26-18-7-3-2-5-16(18)25-20(26)17-6-4-10-23-17;19-16-8-7-12(10-21-16)22-17(25)11-24-15-6-2-1-4-13(15)23-18(24)14-5-3-9-20-14;18-11-8-20-17(21-9-11)23-15(25)10-24-14-6-2-1-4-12(14)22-16(24)13-5-3-7-19-13/h2-14H,15H2,1H3,(H,23,26);2-3,5-11H,4,12H2,(H,24,27);1-2,4-10H,3,11H2,(H,22,25);1-2,4-9H,3,10H2,(H,20,21,23,25).
What are the key properties of N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(5-chloropyrimidin-2-yl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-methylphenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide?
N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(5-chloropyrimidin-2-yl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-methylphenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide has a molecular weight of 1421.81 g/mol, XLogP of 15.82, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-isocyanophenyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(6-chloro-3-pyridinyl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(5-chloropyrimidin-2-yl)-2-[2-(3H-pyrrol-5-yl)benzimidazol-1-yl]acetamide;N-(4-methylphenyl)-2-(2-phenylbenzimidazol-1-yl)acetamide is sourced from PubChem (CID 160630521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).