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

C25H18ClFN4O — CID 137476656

IUPACN-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(Cl)cc5[nH]4)CC(F)C3)cc2)c1
InChIInChI=1S/C25H18ClFN4O/c26-18-6-9-21-22(11-18)31-24(30-21)25(12-19(27)13-25)17-4-7-20(8-5-17)29-23(32)16-3-1-2-15(10-16)14-28/h1-11,19H,12-13H2,(H,29,32)(H,30,31)
InChIKeyHVYIIVLOPKNOMZ-UHFFFAOYSA-N
MW444.90 g/mol
LogP5.76
Rot. Bonds4

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

N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-cyanobenzamide (PubChem CID 137476656) has the molecular formula C25H18ClFN4O and a molecular weight of 444.90 g/mol. Its IUPAC name is N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-cyanobenzamide
PubChem CID137476656
Molecular FormulaC25H18ClFN4O
Molecular Weight444.90 g/mol
Exact Mass444.12
IUPAC NameN-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(Cl)cc5[nH]4)CC(F)C3)cc2)c1
InChIInChI=1S/C25H18ClFN4O/c26-18-6-9-21-22(11-18)31-24(30-21)25(12-19(27)13-25)17-4-7-20(8-5-17)29-23(32)16-3-1-2-15(10-16)14-28/h1-11,19H,12-13H2,(H,29,32)(H,30,31)
InChIKeyHVYIIVLOPKNOMZ-UHFFFAOYSA-N
XLogP5.76
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.90
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-cyanobenzamide?
The IUPAC name of N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-cyanobenzamide (CID 137476656) is N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-cyanobenzamide.
What is the SMILES notation for N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-cyanobenzamide?
The canonical SMILES for N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-cyanobenzamide is N#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(Cl)cc5[nH]4)CC(F)C3)cc2)c1.
What is the InChIKey of N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-cyanobenzamide?
The InChIKey is HVYIIVLOPKNOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O/c26-18-6-9-21-22(11-18)31-24(30-21)25(12-19(27)13-25)17-4-7-20(8-5-17)29-23(32)16-3-1-2-15(10-16)14-28/h1-11,19H,12-13H2,(H,29,32)(H,30,31).
What are the key properties of N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-cyanobenzamide?
N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-cyanobenzamide has a molecular weight of 444.90 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(6-chloro-1H-benzimidazol-2-yl)-3-fluorocyclobutyl]phenyl]-3-cyanobenzamide is sourced from PubChem (CID 137476656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).