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

C27H41F3N2O — CID 142475235

IUPAC1-(2,6-dimethyloxan-4-yl)-4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazine
SMILESCC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCN(C2CC(C)OC(C)C2)CC1
InChIInChI=1S/C27H41F3N2O/c1-19(2)15-25(18-26(5,6)22-7-9-23(10-8-22)27(28,29)30)32-13-11-31(12-14-32)24-16-20(3)33-21(4)17-24/h7-10,15,20-21,24-25H,11-14,16-18H2,1-6H3
InChIKeyDPKNNEIFRAJMJU-UHFFFAOYSA-N
MW466.63 g/mol
LogP6.28
Rot. Bonds6

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

1-(2,6-dimethyloxan-4-yl)-4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazine (PubChem CID 142475235) has the molecular formula C27H41F3N2O and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-(2,6-dimethyloxan-4-yl)-4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazine.

Molecular Properties

Compound Name1-(2,6-dimethyloxan-4-yl)-4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazine
PubChem CID142475235
Molecular FormulaC27H41F3N2O
Molecular Weight466.63 g/mol
Exact Mass466.32
IUPAC Name1-(2,6-dimethyloxan-4-yl)-4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazine
SMILESCC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCN(C2CC(C)OC(C)C2)CC1
InChIInChI=1S/C27H41F3N2O/c1-19(2)15-25(18-26(5,6)22-7-9-23(10-8-22)27(28,29)30)32-13-11-31(12-14-32)24-16-20(3)33-21(4)17-24/h7-10,15,20-21,24-25H,11-14,16-18H2,1-6H3
InChIKeyDPKNNEIFRAJMJU-UHFFFAOYSA-N
XLogP6.28
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,6-dimethyloxan-4-yl)-4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11214540, Example 6
CID 142475158
US11214540, Example 13
CID 142475191
US11214540, Example 4
CID 142475238
US11214540, Example 1
CID 155139233
US11214540, Example 38
CID 142475099
US11214540, Example 21
CID 142475107
US11214540, Example 9
CID 142475187
US11214540, Example 182
CID 142475283
US11214540, Example 15
CID 142475296
US11214540, Example 44
CID 142475328
US11214540, Example 59
CID 142475335
US11214540, Example 40
CID 142475345

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyloxan-4-yl)-4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazine?
The IUPAC name of 1-(2,6-dimethyloxan-4-yl)-4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazine (CID 142475235) is 1-(2,6-dimethyloxan-4-yl)-4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazine.
What is the SMILES notation for 1-(2,6-dimethyloxan-4-yl)-4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazine?
The canonical SMILES for 1-(2,6-dimethyloxan-4-yl)-4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazine is CC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCN(C2CC(C)OC(C)C2)CC1.
What is the InChIKey of 1-(2,6-dimethyloxan-4-yl)-4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazine?
The InChIKey is DPKNNEIFRAJMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F3N2O/c1-19(2)15-25(18-26(5,6)22-7-9-23(10-8-22)27(28,29)30)32-13-11-31(12-14-32)24-16-20(3)33-21(4)17-24/h7-10,15,20-21,24-25H,11-14,16-18H2,1-6H3.
What are the key properties of 1-(2,6-dimethyloxan-4-yl)-4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazine?
1-(2,6-dimethyloxan-4-yl)-4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazine has a molecular weight of 466.63 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyloxan-4-yl)-4-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]piperazine is sourced from PubChem (CID 142475235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).