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

C26H38F3NO — CID 142475187

IUPAC1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-(oxan-4-yl)piperidine
SMILESCC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(C2CCOCC2)CC1
InChIInChI=1S/C26H38F3NO/c1-19(2)17-24(30-13-9-20(10-14-30)21-11-15-31-16-12-21)18-25(3,4)22-5-7-23(8-6-22)26(27,28)29/h5-8,17,20-21,24H,9-16,18H2,1-4H3
InChIKeyLLSXEASYIOQRQU-UHFFFAOYSA-N
MW437.59 g/mol
LogP6.85
Rot. Bonds6

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

1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-(oxan-4-yl)piperidine (PubChem CID 142475187) has the molecular formula C26H38F3NO and a molecular weight of 437.59 g/mol. Its IUPAC name is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-(oxan-4-yl)piperidine
PubChem CID142475187
Molecular FormulaC26H38F3NO
Molecular Weight437.59 g/mol
Exact Mass437.29
IUPAC Name1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-(oxan-4-yl)piperidine
SMILESCC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(C2CCOCC2)CC1
InChIInChI=1S/C26H38F3NO/c1-19(2)17-24(30-13-9-20(10-14-30)21-11-15-31-16-12-21)18-25(3,4)22-5-7-23(8-6-22)26(27,28)29/h5-8,17,20-21,24H,9-16,18H2,1-4H3
InChIKeyLLSXEASYIOQRQU-UHFFFAOYSA-N
XLogP6.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(oxan-4-yl)piperidine?
The IUPAC name of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-(oxan-4-yl)piperidine (CID 142475187) is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-(oxan-4-yl)piperidine.
What is the SMILES notation for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-(oxan-4-yl)piperidine?
The canonical SMILES for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-(oxan-4-yl)piperidine is CC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(C2CCOCC2)CC1.
What is the InChIKey of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-(oxan-4-yl)piperidine?
The InChIKey is LLSXEASYIOQRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F3NO/c1-19(2)17-24(30-13-9-20(10-14-30)21-11-15-31-16-12-21)18-25(3,4)22-5-7-23(8-6-22)26(27,28)29/h5-8,17,20-21,24H,9-16,18H2,1-4H3.
What are the key properties of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-(oxan-4-yl)piperidine?
1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-(oxan-4-yl)piperidine has a molecular weight of 437.59 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 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-(oxan-4-yl)piperidine is sourced from PubChem (CID 142475187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).