2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]benzonitrile

C26H17F3N4 — CID 67654756

IUPAC2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(CC(c2cnc[nH]2)c2ccc(-c3ccccc3C(F)(F)F)cc2C#N)cc1
InChIInChI=1S/C26H17F3N4/c27-26(28,29)24-4-2-1-3-22(24)19-9-10-21(20(12-19)14-31)23(25-15-32-16-33-25)11-17-5-7-18(13-30)8-6-17/h1-10,12,15-16,23H,11H2,(H,32,33)
InChIKeyUGIIQLPCERFXHJ-UHFFFAOYSA-N
MW442.44 g/mol
LogP6.21
Rot. Bonds5

About 2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]benzonitrile

2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 67654756) has the molecular formula C26H17F3N4 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID67654756
Molecular FormulaC26H17F3N4
Molecular Weight442.44 g/mol
Exact Mass442.14
IUPAC Name2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(CC(c2cnc[nH]2)c2ccc(-c3ccccc3C(F)(F)F)cc2C#N)cc1
InChIInChI=1S/C26H17F3N4/c27-26(28,29)24-4-2-1-3-22(24)19-9-10-21(20(12-19)14-31)23(25-15-32-16-33-25)11-17-5-7-18(13-30)8-6-17/h1-10,12,15-16,23H,11H2,(H,32,33)
InChIKeyUGIIQLPCERFXHJ-UHFFFAOYSA-N
XLogP6.21
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]benzonitrile (CID 67654756) is 2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccc(CC(c2cnc[nH]2)c2ccc(-c3ccccc3C(F)(F)F)cc2C#N)cc1.
What is the InChIKey of 2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is UGIIQLPCERFXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4/c27-26(28,29)24-4-2-1-3-22(24)19-9-10-21(20(12-19)14-31)23(25-15-32-16-33-25)11-17-5-7-18(13-30)8-6-17/h1-10,12,15-16,23H,11H2,(H,32,33).
What are the key properties of 2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]benzonitrile?
2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 442.44 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]-5-[2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 67654756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).