3-cyano-N-[4-[1-(4-cyano-1H-benzimidazol-2-yl)cyclobutyl]phenyl]benzamide

C26H19N5O — CID 137463881

IUPAC3-cyano-N-[4-[1-(4-cyano-1H-benzimidazol-2-yl)cyclobutyl]phenyl]benzamide
SMILESN#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5c(C#N)cccc5[nH]4)CCC3)cc2)c1
InChIInChI=1S/C26H19N5O/c27-15-17-4-1-5-18(14-17)24(32)29-21-10-8-20(9-11-21)26(12-3-13-26)25-30-22-7-2-6-19(16-28)23(22)31-25/h1-2,4-11,14H,3,12-13H2,(H,29,32)(H,30,31)
InChIKeyPWDJPYYATBEFTI-UHFFFAOYSA-N
MW417.47 g/mol
LogP5.03
Rot. Bonds4

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

3-cyano-N-[4-[1-(4-cyano-1H-benzimidazol-2-yl)cyclobutyl]phenyl]benzamide (PubChem CID 137463881) has the molecular formula C26H19N5O and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-cyano-N-[4-[1-(4-cyano-1H-benzimidazol-2-yl)cyclobutyl]phenyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[4-[1-(4-cyano-1H-benzimidazol-2-yl)cyclobutyl]phenyl]benzamide
PubChem CID137463881
Molecular FormulaC26H19N5O
Molecular Weight417.47 g/mol
Exact Mass417.16
IUPAC Name3-cyano-N-[4-[1-(4-cyano-1H-benzimidazol-2-yl)cyclobutyl]phenyl]benzamide
SMILESN#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5c(C#N)cccc5[nH]4)CCC3)cc2)c1
InChIInChI=1S/C26H19N5O/c27-15-17-4-1-5-18(14-17)24(32)29-21-10-8-20(9-11-21)26(12-3-13-26)25-30-22-7-2-6-19(16-28)23(22)31-25/h1-2,4-11,14H,3,12-13H2,(H,29,32)(H,30,31)
InChIKeyPWDJPYYATBEFTI-UHFFFAOYSA-N
XLogP5.03
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-[1-(4-cyano-1H-benzimidazol-2-yl)cyclobutyl]phenyl]benzamide?
The IUPAC name of 3-cyano-N-[4-[1-(4-cyano-1H-benzimidazol-2-yl)cyclobutyl]phenyl]benzamide (CID 137463881) is 3-cyano-N-[4-[1-(4-cyano-1H-benzimidazol-2-yl)cyclobutyl]phenyl]benzamide.
What is the SMILES notation for 3-cyano-N-[4-[1-(4-cyano-1H-benzimidazol-2-yl)cyclobutyl]phenyl]benzamide?
The canonical SMILES for 3-cyano-N-[4-[1-(4-cyano-1H-benzimidazol-2-yl)cyclobutyl]phenyl]benzamide is N#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5c(C#N)cccc5[nH]4)CCC3)cc2)c1.
What is the InChIKey of 3-cyano-N-[4-[1-(4-cyano-1H-benzimidazol-2-yl)cyclobutyl]phenyl]benzamide?
The InChIKey is PWDJPYYATBEFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O/c27-15-17-4-1-5-18(14-17)24(32)29-21-10-8-20(9-11-21)26(12-3-13-26)25-30-22-7-2-6-19(16-28)23(22)31-25/h1-2,4-11,14H,3,12-13H2,(H,29,32)(H,30,31).
What are the key properties of 3-cyano-N-[4-[1-(4-cyano-1H-benzimidazol-2-yl)cyclobutyl]phenyl]benzamide?
3-cyano-N-[4-[1-(4-cyano-1H-benzimidazol-2-yl)cyclobutyl]phenyl]benzamide has a molecular weight of 417.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[4-[1-(4-cyano-1H-benzimidazol-2-yl)cyclobutyl]phenyl]benzamide is sourced from PubChem (CID 137463881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).