3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile

C27H23F3N2O2 — CID 162575467

IUPAC3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(CCCO/C2=N/C=C\CCCC=C2)c1
InChIInChI=1S/C27H23F3N2O2/c28-27(29,30)25-18-24(33)14-13-22(25)12-11-21-10-9-20(19-31)17-23(21)7-6-16-34-26-8-4-2-1-3-5-15-32-26/h4-5,8-10,13-15,17-18,33H,1-3,6-7,16H2/b8-4?,15-5-,32-26+
InChIKeyHIVJQQMALYYXNS-HTSRPULMSA-N
MW464.49 g/mol
LogP6.28
Rot. Bonds4

About 3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile

3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile (PubChem CID 162575467) has the molecular formula C27H23F3N2O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile
PubChem CID162575467
Molecular FormulaC27H23F3N2O2
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(CCCO/C2=N/C=C\CCCC=C2)c1
InChIInChI=1S/C27H23F3N2O2/c28-27(29,30)25-18-24(33)14-13-22(25)12-11-21-10-9-20(19-31)17-23(21)7-6-16-34-26-8-4-2-1-3-5-15-32-26/h4-5,8-10,13-15,17-18,33H,1-3,6-7,16H2/b8-4?,15-5-,32-26+
InChIKeyHIVJQQMALYYXNS-HTSRPULMSA-N
XLogP6.28
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile?
The IUPAC name of 3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile (CID 162575467) is 3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile?
The canonical SMILES for 3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile is N#Cc1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(CCCO/C2=N/C=C\CCCC=C2)c1.
What is the InChIKey of 3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile?
The InChIKey is HIVJQQMALYYXNS-HTSRPULMSA-N. The full InChI is InChI=1S/C27H23F3N2O2/c28-27(29,30)25-18-24(33)14-13-22(25)12-11-21-10-9-20(19-31)17-23(21)7-6-16-34-26-8-4-2-1-3-5-15-32-26/h4-5,8-10,13-15,17-18,33H,1-3,6-7,16H2/b8-4?,15-5-,32-26+.
What are the key properties of 3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile?
3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile has a molecular weight of 464.49 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2Z)-5,6-dihydro-4H-azonin-9-yl]oxy]propyl]-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 162575467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).