1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine

C27H40F3NO2 — CID 142475283

IUPAC1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine
SMILESCC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(CCOC2CCOC2)CC1
InChIInChI=1S/C27H40F3NO2/c1-20(2)17-24(18-26(3,4)22-5-7-23(8-6-22)27(28,29)30)31-13-9-21(10-14-31)11-16-33-25-12-15-32-19-25/h5-8,17,21,24-25H,9-16,18-19H2,1-4H3
InChIKeyZVXAOJVGSAHLSN-UHFFFAOYSA-N
MW467.62 g/mol
LogP6.62
Rot. Bonds9

About 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine

1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine (PubChem CID 142475283) has the molecular formula C27H40F3NO2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine.

Molecular Properties

Compound Name1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine
PubChem CID142475283
Molecular FormulaC27H40F3NO2
Molecular Weight467.62 g/mol
Exact Mass467.30
IUPAC Name1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine
SMILESCC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(CCOC2CCOC2)CC1
InChIInChI=1S/C27H40F3NO2/c1-20(2)17-24(18-26(3,4)22-5-7-23(8-6-22)27(28,29)30)31-13-9-21(10-14-31)11-16-33-25-12-15-32-19-25/h5-8,17,21,24-25H,9-16,18-19H2,1-4H3
InChIKeyZVXAOJVGSAHLSN-UHFFFAOYSA-N
XLogP6.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(oxolan-3-yloxy)ethyl]piperidine?
The IUPAC name of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine (CID 142475283) is 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine.
What is the SMILES notation for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine?
The canonical SMILES for 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine is CC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(CCOC2CCOC2)CC1.
What is the InChIKey of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine?
The InChIKey is ZVXAOJVGSAHLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F3NO2/c1-20(2)17-24(18-26(3,4)22-5-7-23(8-6-22)27(28,29)30)31-13-9-21(10-14-31)11-16-33-25-12-15-32-19-25/h5-8,17,21,24-25H,9-16,18-19H2,1-4H3.
What are the key properties of 1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine?
1-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-4-[2-(oxolan-3-yloxy)ethyl]piperidine has a molecular weight of 467.62 g/mol, XLogP of 6.62, 9 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-(oxolan-3-yloxy)ethyl]piperidine is sourced from PubChem (CID 142475283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).