3-cyano-N-[4-[1-(6-cyano-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]benzamide

C26H18FN5O — CID 137463582

IUPAC3-cyano-N-[4-[1-(6-cyano-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]benzamide
SMILESN#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(C#N)cc5[nH]4)CC(F)C3)cc2)c1
InChIInChI=1S/C26H18FN5O/c27-20-12-26(13-20,25-31-22-9-4-17(15-29)11-23(22)32-25)19-5-7-21(8-6-19)30-24(33)18-3-1-2-16(10-18)14-28/h1-11,20H,12-13H2,(H,30,33)(H,31,32)
InChIKeyMRYGIDOZFFLOLF-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.98
Rot. Bonds4

About 3-cyano-N-[4-[1-(6-cyano-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]benzamide

3-cyano-N-[4-[1-(6-cyano-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]benzamide (PubChem CID 137463582) has the molecular formula C26H18FN5O and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-cyano-N-[4-[1-(6-cyano-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[4-[1-(6-cyano-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]benzamide
PubChem CID137463582
Molecular FormulaC26H18FN5O
Molecular Weight435.46 g/mol
Exact Mass435.15
IUPAC Name3-cyano-N-[4-[1-(6-cyano-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]benzamide
SMILESN#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(C#N)cc5[nH]4)CC(F)C3)cc2)c1
InChIInChI=1S/C26H18FN5O/c27-20-12-26(13-20,25-31-22-9-4-17(15-29)11-23(22)32-25)19-5-7-21(8-6-19)30-24(33)18-3-1-2-16(10-18)14-28/h1-11,20H,12-13H2,(H,30,33)(H,31,32)
InChIKeyMRYGIDOZFFLOLF-UHFFFAOYSA-N
XLogP4.98
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.98
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-(6-cyano-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]benzamide?
The IUPAC name of 3-cyano-N-[4-[1-(6-cyano-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]benzamide (CID 137463582) is 3-cyano-N-[4-[1-(6-cyano-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]benzamide.
What is the SMILES notation for 3-cyano-N-[4-[1-(6-cyano-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]benzamide?
The canonical SMILES for 3-cyano-N-[4-[1-(6-cyano-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]benzamide is N#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(C#N)cc5[nH]4)CC(F)C3)cc2)c1.
What is the InChIKey of 3-cyano-N-[4-[1-(6-cyano-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]benzamide?
The InChIKey is MRYGIDOZFFLOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5O/c27-20-12-26(13-20,25-31-22-9-4-17(15-29)11-23(22)32-25)19-5-7-21(8-6-19)30-24(33)18-3-1-2-16(10-18)14-28/h1-11,20H,12-13H2,(H,30,33)(H,31,32).
What are the key properties of 3-cyano-N-[4-[1-(6-cyano-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]benzamide?
3-cyano-N-[4-[1-(6-cyano-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]benzamide has a molecular weight of 435.46 g/mol, XLogP of 4.98, 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-(6-cyano-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]benzamide is sourced from PubChem (CID 137463582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).