N-[2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]-3,4-dichlorobenzamide

C29H26Cl2N4O2 — CID 58953907

IUPACN-[2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]-3,4-dichlorobenzamide
SMILESO=C(Nc1ccc2nc(-c3ccc(C(=O)NC4CC5CCC4CC5)cc3)[nH]c2c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H26Cl2N4O2/c30-22-11-9-20(14-23(22)31)29(37)32-21-10-12-24-26(15-21)34-27(33-24)18-5-7-19(8-6-18)28(36)35-25-13-16-1-3-17(25)4-2-16/h5-12,14-17,25H,1-4,13H2,(H,32,37)(H,33,34)(H,35,36)
InChIKeyCGDJYLMHZZQEQT-UHFFFAOYSA-N
MW533.46 g/mol
LogP7.10
Rot. Bonds5

About N-[2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]-3,4-dichlorobenzamide

N-[2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]-3,4-dichlorobenzamide (PubChem CID 58953907) has the molecular formula C29H26Cl2N4O2 and a molecular weight of 533.46 g/mol. Its IUPAC name is N-[2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]-3,4-dichlorobenzamide
PubChem CID58953907
Molecular FormulaC29H26Cl2N4O2
Molecular Weight533.46 g/mol
Exact Mass532.14
IUPAC NameN-[2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]-3,4-dichlorobenzamide
SMILESO=C(Nc1ccc2nc(-c3ccc(C(=O)NC4CC5CCC4CC5)cc3)[nH]c2c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H26Cl2N4O2/c30-22-11-9-20(14-23(22)31)29(37)32-21-10-12-24-26(15-21)34-27(33-24)18-5-7-19(8-6-18)28(36)35-25-13-16-1-3-17(25)4-2-16/h5-12,14-17,25H,1-4,13H2,(H,32,37)(H,33,34)(H,35,36)
InChIKeyCGDJYLMHZZQEQT-UHFFFAOYSA-N
XLogP7.10
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.46
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]-3,4-dichlorobenzamide?
The IUPAC name of N-[2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]-3,4-dichlorobenzamide (CID 58953907) is N-[2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]-3,4-dichlorobenzamide is O=C(Nc1ccc2nc(-c3ccc(C(=O)NC4CC5CCC4CC5)cc3)[nH]c2c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]-3,4-dichlorobenzamide?
The InChIKey is CGDJYLMHZZQEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N4O2/c30-22-11-9-20(14-23(22)31)29(37)32-21-10-12-24-26(15-21)34-27(33-24)18-5-7-19(8-6-18)28(36)35-25-13-16-1-3-17(25)4-2-16/h5-12,14-17,25H,1-4,13H2,(H,32,37)(H,33,34)(H,35,36).
What are the key properties of N-[2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]-3,4-dichlorobenzamide?
N-[2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]-3,4-dichlorobenzamide has a molecular weight of 533.46 g/mol, XLogP of 7.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-bicyclo[2.2.2]octanylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]-3,4-dichlorobenzamide is sourced from PubChem (CID 58953907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).