6-[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

C21H19F3N4O — CID 46911628

IUPAC6-[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
SMILESCCc1nccn1CCCOc1ccc(-c2cccc(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N4O/c1-2-20-26-9-11-28(20)10-4-12-29-19-8-7-15(13-17(19)21(22,23)24)18-6-3-5-16(14-25)27-18/h3,5-9,11,13H,2,4,10,12H2,1H3
InChIKeyZBDGTMRXVORGSD-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.87
Rot. Bonds7

About 6-[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

6-[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile (PubChem CID 46911628) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 6-[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
PubChem CID46911628
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name6-[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
SMILESCCc1nccn1CCCOc1ccc(-c2cccc(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N4O/c1-2-20-26-9-11-28(20)10-4-12-29-19-8-7-15(13-17(19)21(22,23)24)18-6-3-5-16(14-25)27-18/h3,5-9,11,13H,2,4,10,12H2,1H3
InChIKeyZBDGTMRXVORGSD-UHFFFAOYSA-N
XLogP4.87
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile (CID 46911628) is 6-[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile is CCc1nccn1CCCOc1ccc(-c2cccc(C#N)n2)cc1C(F)(F)F.
What is the InChIKey of 6-[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
The InChIKey is ZBDGTMRXVORGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-2-20-26-9-11-28(20)10-4-12-29-19-8-7-15(13-17(19)21(22,23)24)18-6-3-5-16(14-25)27-18/h3,5-9,11,13H,2,4,10,12H2,1H3.
What are the key properties of 6-[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
6-[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile has a molecular weight of 400.40 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 46911628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).