6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole

C22H17ClF3N3O — CID 171806427

IUPAC6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole
SMILESC#Cc1nc2ccc(N3CC4CCC3C4)cc2n1-c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H17ClF3N3O/c1-2-21-27-18-7-5-15(28-12-13-3-4-14(28)9-13)11-19(18)29(21)16-6-8-20(17(23)10-16)30-22(24,25)26/h1,5-8,10-11,13-14H,3-4,9,12H2
InChIKeyCOEOPBFCHZBRMW-UHFFFAOYSA-N
MW431.85 g/mol
LogP5.55
Rot. Bonds3

About 6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole

6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole (PubChem CID 171806427) has the molecular formula C22H17ClF3N3O and a molecular weight of 431.85 g/mol. Its IUPAC name is 6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole.

Molecular Properties

Compound Name6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole
PubChem CID171806427
Molecular FormulaC22H17ClF3N3O
Molecular Weight431.85 g/mol
Exact Mass431.10
IUPAC Name6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole
SMILESC#Cc1nc2ccc(N3CC4CCC3C4)cc2n1-c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H17ClF3N3O/c1-2-21-27-18-7-5-15(28-12-13-3-4-14(28)9-13)11-19(18)29(21)16-6-8-20(17(23)10-16)30-22(24,25)26/h1,5-8,10-11,13-14H,3-4,9,12H2
InChIKeyCOEOPBFCHZBRMW-UHFFFAOYSA-N
XLogP5.55
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.85
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-6-(4-methylpiperazin-1-yl)benzimidazole
CID 171806361
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole-5-carboxylic acid
CID 171806382
3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynyl-5-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine
CID 171806459
1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 123919378
3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 153345637
2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
CID 22337678
2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 171806486
4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline
CID 63678131
2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
CID 107081640
4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-N-[5-chloro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]benzene-1,2-diamine
CID 174348070
(4aS,8aS)-4-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2-dimethyl-1,3,4a,5,6,7,8,8a-octahydroquinoxaline;dihydrochloride
CID 71745192
tert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate
CID 167118413

Frequently Asked Questions

What is the IUPAC name of 6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole?
The IUPAC name of 6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole (CID 171806427) is 6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole.
What is the SMILES notation for 6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole?
The canonical SMILES for 6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole is C#Cc1nc2ccc(N3CC4CCC3C4)cc2n1-c1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole?
The InChIKey is COEOPBFCHZBRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O/c1-2-21-27-18-7-5-15(28-12-13-3-4-14(28)9-13)11-19(18)29(21)16-6-8-20(17(23)10-16)30-22(24,25)26/h1,5-8,10-11,13-14H,3-4,9,12H2.
What are the key properties of 6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole?
6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole has a molecular weight of 431.85 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole is sourced from PubChem (CID 171806427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).