N-[4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclobutyl]phenyl]-3-cyanobenzamide

C25H19ClN4O — CID 137463745

IUPACN-[4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclobutyl]phenyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5c(Cl)cccc5[nH]4)CCC3)cc2)c1
InChIInChI=1S/C25H19ClN4O/c26-20-6-2-7-21-22(20)30-24(29-21)25(12-3-13-25)18-8-10-19(11-9-18)28-23(31)17-5-1-4-16(14-17)15-27/h1-2,4-11,14H,3,12-13H2,(H,28,31)(H,29,30)
InChIKeyZACNINCBGCOIGI-UHFFFAOYSA-N
MW426.91 g/mol
LogP5.81
Rot. Bonds4

About N-[4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclobutyl]phenyl]-3-cyanobenzamide

N-[4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclobutyl]phenyl]-3-cyanobenzamide (PubChem CID 137463745) has the molecular formula C25H19ClN4O and a molecular weight of 426.91 g/mol. Its IUPAC name is N-[4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclobutyl]phenyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclobutyl]phenyl]-3-cyanobenzamide
PubChem CID137463745
Molecular FormulaC25H19ClN4O
Molecular Weight426.91 g/mol
Exact Mass426.12
IUPAC NameN-[4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclobutyl]phenyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5c(Cl)cccc5[nH]4)CCC3)cc2)c1
InChIInChI=1S/C25H19ClN4O/c26-20-6-2-7-21-22(20)30-24(29-21)25(12-3-13-25)18-8-10-19(11-9-18)28-23(31)17-5-1-4-16(14-17)15-27/h1-2,4-11,14H,3,12-13H2,(H,28,31)(H,29,30)
InChIKeyZACNINCBGCOIGI-UHFFFAOYSA-N
XLogP5.81
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.91
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclobutyl]phenyl]-3-cyanobenzamide?
The IUPAC name of N-[4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclobutyl]phenyl]-3-cyanobenzamide (CID 137463745) is N-[4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclobutyl]phenyl]-3-cyanobenzamide.
What is the SMILES notation for N-[4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclobutyl]phenyl]-3-cyanobenzamide?
The canonical SMILES for N-[4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclobutyl]phenyl]-3-cyanobenzamide is N#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5c(Cl)cccc5[nH]4)CCC3)cc2)c1.
What is the InChIKey of N-[4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclobutyl]phenyl]-3-cyanobenzamide?
The InChIKey is ZACNINCBGCOIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O/c26-20-6-2-7-21-22(20)30-24(29-21)25(12-3-13-25)18-8-10-19(11-9-18)28-23(31)17-5-1-4-16(14-17)15-27/h1-2,4-11,14H,3,12-13H2,(H,28,31)(H,29,30).
What are the key properties of N-[4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclobutyl]phenyl]-3-cyanobenzamide?
N-[4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclobutyl]phenyl]-3-cyanobenzamide has a molecular weight of 426.91 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclobutyl]phenyl]-3-cyanobenzamide is sourced from PubChem (CID 137463745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).