1-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine

C23H33F3N2 — CID 139554288

IUPAC1-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(CC2=C(C3=CC=CC(C)(C(F)(F)F)C=C3)CC(C)(C)CC2)CC1
InChIInChI=1S/C23H33F3N2/c1-21(2)10-7-19(17-28-14-12-27(4)13-15-28)20(16-21)18-6-5-9-22(3,11-8-18)23(24,25)26/h5-6,8-9,11H,7,10,12-17H2,1-4H3
InChIKeyZQZRNHWPENGBEA-UHFFFAOYSA-N
MW394.53 g/mol
LogP5.36
Rot. Bonds3

About 1-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine

1-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine (PubChem CID 139554288) has the molecular formula C23H33F3N2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 1-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine
PubChem CID139554288
Molecular FormulaC23H33F3N2
Molecular Weight394.53 g/mol
Exact Mass394.26
IUPAC Name1-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(CC2=C(C3=CC=CC(C)(C(F)(F)F)C=C3)CC(C)(C)CC2)CC1
InChIInChI=1S/C23H33F3N2/c1-21(2)10-7-19(17-28-14-12-27(4)13-15-28)20(16-21)18-6-5-9-22(3,11-8-18)23(24,25)26/h5-6,8-9,11H,7,10,12-17H2,1-4H3
InChIKeyZQZRNHWPENGBEA-UHFFFAOYSA-N
XLogP5.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine 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

1-methyl-4-[(2Z,4E)-2-(4-methylcyclohexa-1,3-dien-1-yl)-4-(trifluoromethyl)hepta-2,4,6-trienyl]piperazine
CID 126748900
(10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane
CID 130371001
1-[[1,5-Dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine
CID 142853165
1-[[1,5-Dimethyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-4-methylpiperazine
CID 142853246
1-[2-[3-(2-Fluoro-2-methylpropyl)cyclohepta-2,4,6-trien-1-yl]-2-(1-methylcycloheptyl)ethyl]-4-methylpiperazine
CID 143036941
1-Butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine
CID 143071797
(2S)-N,3-dimethyl-N-[2-[7-[(2Z)-4-methylpenta-2,4-dienyl]-7-azaspiro[3.5]nonan-2-yl]ethyl]-2-(trifluoromethyl)butan-1-amine
CID 166750649
1-[2-Ethenyl-5-methyl-5-(trifluoromethyl)cyclohex-2-en-1-yl]-4-prop-2-enylpiperidine
CID 170033278
1-[1-(3,3-difluoro-1-methylcyclopentyl)ethenyl]-4-[(3E,5E)-5-prop-1-en-2-ylhepta-1,3,5-trien-3-yl]piperazine
CID 177196908
1-[2,3-Di(ethylidene)-4,4-dimethylhexyl]-4-methylpiperazine
CID 124011280
1-[[4,4-dimethyl-2-[(2E)-penta-2,4-dien-2-yl]cyclohexen-1-yl]methyl]-4-propan-2-ylpiperazine
CID 132226341
ethane;1-[(5E,6Z,8Z)-5-ethylidene-2,4,4-trimethyldeca-6,8-dien-2-yl]-4-methylpiperazine;fluoromethane
CID 143985839

Frequently Asked Questions

What is the IUPAC name of 1-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine (CID 139554288) is 1-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine is CN1CCN(CC2=C(C3=CC=CC(C)(C(F)(F)F)C=C3)CC(C)(C)CC2)CC1.
What is the InChIKey of 1-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine?
The InChIKey is ZQZRNHWPENGBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N2/c1-21(2)10-7-19(17-28-14-12-27(4)13-15-28)20(16-21)18-6-5-9-22(3,11-8-18)23(24,25)26/h5-6,8-9,11H,7,10,12-17H2,1-4H3.
What are the key properties of 1-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine?
1-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine has a molecular weight of 394.53 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,4-dimethyl-2-[5-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohexen-1-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 139554288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).