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

C21H23F6N5O — CID 71557257

IUPACN-ethyl-N-[2-[2-(trifluoromethyl)-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]butan-1-amine
SMILESCCCCN(CC)CCn1c(C(F)(F)F)nc2cc(/C=C/c3noc(C(F)(F)F)n3)ccc21
InChIInChI=1S/C21H23F6N5O/c1-3-5-10-31(4-2)11-12-32-16-8-6-14(13-15(16)28-18(32)20(22,23)24)7-9-17-29-19(33-30-17)21(25,26)27/h6-9,13H,3-5,10-12H2,1-2H3/b9-7+
InChIKeyNRWZQIFQKXICFJ-VQHVLOKHSA-N
MW475.44 g/mol
LogP5.75
Rot. Bonds9

About 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

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 (PubChem CID 71557257) has the molecular formula C21H23F6N5O and a molecular weight of 475.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-ethyl-N-[2-[2-(trifluoromethyl)-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]butan-1-amine
PubChem CID71557257
Molecular FormulaC21H23F6N5O
Molecular Weight475.44 g/mol
Exact Mass475.18
IUPAC NameN-ethyl-N-[2-[2-(trifluoromethyl)-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]butan-1-amine
SMILESCCCCN(CC)CCn1c(C(F)(F)F)nc2cc(/C=C/c3noc(C(F)(F)F)n3)ccc21
InChIInChI=1S/C21H23F6N5O/c1-3-5-10-31(4-2)11-12-32-16-8-6-14(13-15(16)28-18(32)20(22,23)24)7-9-17-29-19(33-30-17)21(25,26)27/h6-9,13H,3-5,10-12H2,1-2H3/b9-7+
InChIKeyNRWZQIFQKXICFJ-VQHVLOKHSA-N
XLogP5.75
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile
CID 71557260
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
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
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
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
1-pentyl-2-(trifluoromethyl)benzimidazol-5-amine
CID 55079980
1-butyl-2-(trifluoromethyl)benzimidazole
CID 3746789
[1-[2-(diethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methanol
CID 46309336
N-[3-[2-(3-aminopropyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine
CID 46309733
3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol
CID 46309614
N-[3-[2-(aminomethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-N-butylbutan-1-amine
CID 46309723
1-[2-[methyl(propan-2-yl)amino]ethyl]-2-(trifluoromethyl)benzimidazol-5-amine
CID 62640262

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(CC)CCn1c(C(F)(F)F)nc2cc(/C=C/c3noc(C(F)(F)F)n3)ccc21.
What is the InChIKey of 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?
The InChIKey is NRWZQIFQKXICFJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H23F6N5O/c1-3-5-10-31(4-2)11-12-32-16-8-6-14(13-15(16)28-18(32)20(22,23)24)7-9-17-29-19(33-30-17)21(25,26)27/h6-9,13H,3-5,10-12H2,1-2H3/b9-7+.
What are the key properties of 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?
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 has a molecular weight of 475.44 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71557257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).