4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride

C28H25ClF3N — CID 139802275

IUPAC4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
SMILESCl.FC(F)(F)c1ccc(CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)cc1
InChIInChI=1S/C28H24F3N.ClH/c29-28(30,31)24-13-9-20(10-14-24)19-32-17-15-23(16-18-32)27-25-7-3-1-5-21(25)11-12-22-6-2-4-8-26(22)27;/h1-14H,15-19H2;1H
InChIKeyZJRKUOUSUUMXQN-UHFFFAOYSA-N
MW467.96 g/mol
LogP7.71
Rot. Bonds2

About 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride

4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride (PubChem CID 139802275) has the molecular formula C28H25ClF3N and a molecular weight of 467.96 g/mol. Its IUPAC name is 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride.

Molecular Properties

Compound Name4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
PubChem CID139802275
Molecular FormulaC28H25ClF3N
Molecular Weight467.96 g/mol
Exact Mass467.16
IUPAC Name4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
SMILESCl.FC(F)(F)c1ccc(CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)cc1
InChIInChI=1S/C28H24F3N.ClH/c29-28(30,31)24-13-9-20(10-14-24)19-32-17-15-23(16-18-32)27-25-7-3-1-5-21(25)11-12-22-6-2-4-8-26(22)27;/h1-14H,15-19H2;1H
InChIKeyZJRKUOUSUUMXQN-UHFFFAOYSA-N
XLogP7.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride?
The IUPAC name of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride (CID 139802275) is 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride.
What is the SMILES notation for 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride?
The canonical SMILES for 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride is Cl.FC(F)(F)c1ccc(CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)cc1.
What is the InChIKey of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride?
The InChIKey is ZJRKUOUSUUMXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N.ClH/c29-28(30,31)24-13-9-20(10-14-24)19-32-17-15-23(16-18-32)27-25-7-3-1-5-21(25)11-12-22-6-2-4-8-26(22)27;/h1-14H,15-19H2;1H.
What are the key properties of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride?
4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride has a molecular weight of 467.96 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride is sourced from PubChem (CID 139802275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).