6-piperidin-4-yloxy-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]isoquinoline

C23H21F3N2O — CID 76575056

IUPAC6-piperidin-4-yloxy-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]isoquinoline
SMILESFC(F)(F)c1ccc(C=Cc2c(OC3CCNCC3)ccc3cnccc23)cc1
InChIInChI=1S/C23H21F3N2O/c24-23(25,26)18-5-1-16(2-6-18)3-7-21-20-11-14-28-15-17(20)4-8-22(21)29-19-9-12-27-13-10-19/h1-8,11,14-15,19,27H,9-10,12-13H2
InChIKeyRMGXIZBXRXOXDZ-UHFFFAOYSA-N
MW398.43 g/mol
LogP5.55
Rot. Bonds4

About 6-piperidin-4-yloxy-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]isoquinoline

6-piperidin-4-yloxy-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]isoquinoline (PubChem CID 76575056) has the molecular formula C23H21F3N2O and a molecular weight of 398.43 g/mol. Its IUPAC name is 6-piperidin-4-yloxy-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]isoquinoline.

Molecular Properties

Compound Name6-piperidin-4-yloxy-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]isoquinoline
PubChem CID76575056
Molecular FormulaC23H21F3N2O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name6-piperidin-4-yloxy-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]isoquinoline
SMILESFC(F)(F)c1ccc(C=Cc2c(OC3CCNCC3)ccc3cnccc23)cc1
InChIInChI=1S/C23H21F3N2O/c24-23(25,26)18-5-1-16(2-6-18)3-7-21-20-11-14-28-15-17(20)4-8-22(21)29-19-9-12-27-13-10-19/h1-8,11,14-15,19,27H,9-10,12-13H2
InChIKeyRMGXIZBXRXOXDZ-UHFFFAOYSA-N
XLogP5.55
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-piperidin-4-yloxy-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]isoquinoline?
The IUPAC name of 6-piperidin-4-yloxy-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]isoquinoline (CID 76575056) is 6-piperidin-4-yloxy-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]isoquinoline.
What is the SMILES notation for 6-piperidin-4-yloxy-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]isoquinoline?
The canonical SMILES for 6-piperidin-4-yloxy-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]isoquinoline is FC(F)(F)c1ccc(C=Cc2c(OC3CCNCC3)ccc3cnccc23)cc1.
What is the InChIKey of 6-piperidin-4-yloxy-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]isoquinoline?
The InChIKey is RMGXIZBXRXOXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O/c24-23(25,26)18-5-1-16(2-6-18)3-7-21-20-11-14-28-15-17(20)4-8-22(21)29-19-9-12-27-13-10-19/h1-8,11,14-15,19,27H,9-10,12-13H2.
What are the key properties of 6-piperidin-4-yloxy-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]isoquinoline?
6-piperidin-4-yloxy-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]isoquinoline has a molecular weight of 398.43 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperidin-4-yloxy-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]isoquinoline is sourced from PubChem (CID 76575056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).