4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide

C31H29Cl2N5O2 — CID 44588947

IUPAC4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide
SMILESCN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C31H29Cl2N5O2/c1-37(30(40)23-5-3-2-4-6-23)25-13-14-28-27(18-25)35-31(36-29(39)22-9-7-20(19-34)8-10-22)38(28)16-15-21-11-12-24(32)17-26(21)33/h7-14,17-18,23H,2-6,15-16H2,1H3,(H,35,36,39)
InChIKeyAQVGJFYRWKLBRE-UHFFFAOYSA-N
MW574.51 g/mol
LogP7.25
Rot. Bonds7

About 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide

4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide (PubChem CID 44588947) has the molecular formula C31H29Cl2N5O2 and a molecular weight of 574.51 g/mol. Its IUPAC name is 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide
PubChem CID44588947
Molecular FormulaC31H29Cl2N5O2
Molecular Weight574.51 g/mol
Exact Mass573.17
IUPAC Name4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide
SMILESCN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C31H29Cl2N5O2/c1-37(30(40)23-5-3-2-4-6-23)25-13-14-28-27(18-25)35-31(36-29(39)22-9-7-20(19-34)8-10-22)38(28)16-15-21-11-12-24(32)17-26(21)33/h7-14,17-18,23H,2-6,15-16H2,1H3,(H,35,36,39)
InChIKeyAQVGJFYRWKLBRE-UHFFFAOYSA-N
XLogP7.25
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.51
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide (CID 44588947) is 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide is CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide?
The InChIKey is AQVGJFYRWKLBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N5O2/c1-37(30(40)23-5-3-2-4-6-23)25-13-14-28-27(18-25)35-31(36-29(39)22-9-7-20(19-34)8-10-22)38(28)16-15-21-11-12-24(32)17-26(21)33/h7-14,17-18,23H,2-6,15-16H2,1H3,(H,35,36,39).
What are the key properties of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide?
4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide has a molecular weight of 574.51 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(2,4-dichlorophenyl)ethyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 44588947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).