1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(2-methoxyethoxy)ethyl]piperidine

C26H40F3NO2 — CID 142475345

IUPAC1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(2-methoxyethoxy)ethyl]piperidine
SMILESCOCCOCCC1CCN(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H40F3NO2/c1-20(2)18-24(30-13-10-21(11-14-30)12-15-32-17-16-31-5)19-25(3,4)22-6-8-23(9-7-22)26(27,28)29/h6-9,18,21,24H,10-17,19H2,1-5H3
InChIKeyIIPZKJKPUCYAPI-UHFFFAOYSA-N
MW455.61 g/mol
LogP6.47
Rot. Bonds11

About 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(2-methoxyethoxy)ethyl]piperidine

1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(2-methoxyethoxy)ethyl]piperidine (PubChem CID 142475345) has the molecular formula C26H40F3NO2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(2-methoxyethoxy)ethyl]piperidine.

Molecular Properties

Compound Name1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(2-methoxyethoxy)ethyl]piperidine
PubChem CID142475345
Molecular FormulaC26H40F3NO2
Molecular Weight455.61 g/mol
Exact Mass455.30
IUPAC Name1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(2-methoxyethoxy)ethyl]piperidine
SMILESCOCCOCCC1CCN(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H40F3NO2/c1-20(2)18-24(30-13-10-21(11-14-30)12-15-32-17-16-31-5)19-25(3,4)22-6-8-23(9-7-22)26(27,28)29/h6-9,18,21,24H,10-17,19H2,1-5H3
InChIKeyIIPZKJKPUCYAPI-UHFFFAOYSA-N
XLogP6.47
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(2-methoxyethoxy)ethyl]piperidine?
The IUPAC name of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(2-methoxyethoxy)ethyl]piperidine (CID 142475345) is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(2-methoxyethoxy)ethyl]piperidine.
What is the SMILES notation for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(2-methoxyethoxy)ethyl]piperidine?
The canonical SMILES for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(2-methoxyethoxy)ethyl]piperidine is COCCOCCC1CCN(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(2-methoxyethoxy)ethyl]piperidine?
The InChIKey is IIPZKJKPUCYAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F3NO2/c1-20(2)18-24(30-13-10-21(11-14-30)12-15-32-17-16-31-5)19-25(3,4)22-6-8-23(9-7-22)26(27,28)29/h6-9,18,21,24H,10-17,19H2,1-5H3.
What are the key properties of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(2-methoxyethoxy)ethyl]piperidine?
1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(2-methoxyethoxy)ethyl]piperidine has a molecular weight of 455.61 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(2-methoxyethoxy)ethyl]piperidine is sourced from PubChem (CID 142475345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).