N-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine

C22H28F3N5O — CID 71557093

IUPACN-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine
SMILESCCCCc1nc2cc(/C=C/c3noc(C(F)(F)F)n3)ccc2n1CCN(C)C(C)C
InChIInChI=1S/C22H28F3N5O/c1-5-6-7-20-26-17-14-16(9-11-19-27-21(31-28-19)22(23,24)25)8-10-18(17)30(20)13-12-29(4)15(2)3/h8-11,14-15H,5-7,12-13H2,1-4H3/b11-9+
InChIKeyROTXMNWOLPUKOJ-PKNBQFBNSA-N
MW435.49 g/mol
LogP5.29
Rot. Bonds9

About N-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine

N-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine (PubChem CID 71557093) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine
PubChem CID71557093
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC NameN-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine
SMILESCCCCc1nc2cc(/C=C/c3noc(C(F)(F)F)n3)ccc2n1CCN(C)C(C)C
InChIInChI=1S/C22H28F3N5O/c1-5-6-7-20-26-17-14-16(9-11-19-27-21(31-28-19)22(23,24)25)8-10-18(17)30(20)13-12-29(4)15(2)3/h8-11,14-15H,5-7,12-13H2,1-4H3/b11-9+
InChIKeyROTXMNWOLPUKOJ-PKNBQFBNSA-N
XLogP5.29
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-[1-[2-(diethylamino)ethyl]-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-2-yl]pentanenitrile
CID 71557260
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
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
methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363799
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
methyl (E)-3-[2-butyl-1-[2-(propan-2-ylamino)ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363247
1-[2-[methyl(propan-2-yl)amino]ethyl]-2-(trifluoromethyl)benzimidazol-5-amine
CID 62640262
(E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid)
CID 53364054
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-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine
CID 55097963

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine?
The IUPAC name of 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) is N-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine.
What is the SMILES notation for N-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine?
The canonical SMILES for N-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine is CCCCc1nc2cc(/C=C/c3noc(C(F)(F)F)n3)ccc2n1CCN(C)C(C)C.
What is the InChIKey of N-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine?
The InChIKey is ROTXMNWOLPUKOJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-5-6-7-20-26-17-14-16(9-11-19-27-21(31-28-19)22(23,24)25)8-10-18(17)30(20)13-12-29(4)15(2)3/h8-11,14-15H,5-7,12-13H2,1-4H3/b11-9+.
What are the key properties of N-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine?
N-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine has a molecular weight of 435.49 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-butyl-5-[(E)-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzimidazol-1-yl]ethyl]-N-methylpropan-2-amine is sourced from PubChem (CID 71557093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).