5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile

C23H27F3N6O — CID 71557260

IUPAC5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile
SMILESCCN(CC)CCn1c(CCCCC#N)nc2cc(/C=C/c3noc(C(F)(F)F)n3)ccc21
InChIInChI=1S/C23H27F3N6O/c1-3-31(4-2)14-15-32-19-11-9-17(10-12-20-29-22(33-30-20)23(24,25)26)16-18(19)28-21(32)8-6-5-7-13-27/h9-12,16H,3-8,14-15H2,1-2H3/b12-10+
InChIKeyUNPAQKOPURYIRY-ZRDIBKRKSA-N
MW460.50 g/mol
LogP5.19
Rot. Bonds11

About 5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile

5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile (PubChem CID 71557260) has the molecular formula C23H27F3N6O and a molecular weight of 460.50 g/mol. Its IUPAC name is 5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile.

Molecular Properties

Compound Name5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile
PubChem CID71557260
Molecular FormulaC23H27F3N6O
Molecular Weight460.50 g/mol
Exact Mass460.22
IUPAC Name5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile
SMILESCCN(CC)CCn1c(CCCCC#N)nc2cc(/C=C/c3noc(C(F)(F)F)n3)ccc21
InChIInChI=1S/C23H27F3N6O/c1-3-31(4-2)14-15-32-19-11-9-17(10-12-20-29-22(33-30-20)23(24,25)26)16-18(19)28-21(32)8-6-5-7-13-27/h9-12,16H,3-8,14-15H2,1-2H3/b12-10+
InChIKeyUNPAQKOPURYIRY-ZRDIBKRKSA-N
XLogP5.19
TPSA83.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine
CID 71557093
N-ethyl-N-[2-[2-(trifluoromethyl)-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]butan-1-amine
CID 71557257
2-[2-[(Z)-hex-3-enyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]-N,N-dimethylethanamine
CID 71557740
3-[2-(5-cyanopentyl)-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 76610792
N-propan-2-yl-3-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]-2-(2,4,4-trimethylpentyl)benzimidazol-1-yl]propan-1-amine
CID 71557906
N-(2-phenylethyl)-N-[2-[5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]propan-1-amine
CID 71559147
[1-[2-(diethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methanol
CID 46309336
3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile
CID 82311505
methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363799
3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol
CID 46309614
N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine
CID 46309733
2-[2-(2-chloroethyl)imidazo[4,5-c]pyridin-1-yl]-N,N-diethylethanamine
CID 79292917

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile?
The IUPAC name of 5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile (CID 71557260) is 5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile.
What is the SMILES notation for 5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile?
The canonical SMILES for 5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile is CCN(CC)CCn1c(CCCCC#N)nc2cc(/C=C/c3noc(C(F)(F)F)n3)ccc21.
What is the InChIKey of 5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile?
The InChIKey is UNPAQKOPURYIRY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H27F3N6O/c1-3-31(4-2)14-15-32-19-11-9-17(10-12-20-29-22(33-30-20)23(24,25)26)16-18(19)28-21(32)8-6-5-7-13-27/h9-12,16H,3-8,14-15H2,1-2H3/b12-10+.
What are the key properties of 5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile?
5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile has a molecular weight of 460.50 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile is sourced from PubChem (CID 71557260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).