N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide

C22H22ClFN4O — CID 21100976

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CN3CCC2CC3)ccc1-c1nc2cc(Cl)c(F)cc2[nH]1
InChIInChI=1S/C22H22ClFN4O/c1-12-8-14(22(29)27-20-11-28-6-4-13(20)5-7-28)2-3-15(12)21-25-18-9-16(23)17(24)10-19(18)26-21/h2-3,8-10,13,20H,4-7,11H2,1H3,(H,25,26)(H,27,29)
InChIKeyKNYQZEYUPGLXPR-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.15
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide (PubChem CID 21100976) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide
PubChem CID21100976
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CN3CCC2CC3)ccc1-c1nc2cc(Cl)c(F)cc2[nH]1
InChIInChI=1S/C22H22ClFN4O/c1-12-8-14(22(29)27-20-11-28-6-4-13(20)5-7-28)2-3-15(12)21-25-18-9-16(23)17(24)10-19(18)26-21/h2-3,8-10,13,20H,4-7,11H2,1H3,(H,25,26)(H,27,29)
InChIKeyKNYQZEYUPGLXPR-UHFFFAOYSA-N
XLogP4.15
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide (CID 21100976) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide is Cc1cc(C(=O)NC2CN3CCC2CC3)ccc1-c1nc2cc(Cl)c(F)cc2[nH]1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide?
The InChIKey is KNYQZEYUPGLXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-12-8-14(22(29)27-20-11-28-6-4-13(20)5-7-28)2-3-15(12)21-25-18-9-16(23)17(24)10-19(18)26-21/h2-3,8-10,13,20H,4-7,11H2,1H3,(H,25,26)(H,27,29).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide has a molecular weight of 412.90 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-3-methylbenzamide is sourced from PubChem (CID 21100976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).