4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione

C27H28F3N3O2 — CID 45230835

IUPAC4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(CC4CC=CCC4)CC3)c2C(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H28F3N3O2/c28-27(29,30)21-11-9-20(10-12-21)18-33-25(34)22-7-4-8-23(24(22)26(33)35)32-15-13-31(14-16-32)17-19-5-2-1-3-6-19/h1-2,4,7-12,19H,3,5-6,13-18H2
InChIKeyGYUWCCBFKGHVJU-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.98
Rot. Bonds5

About 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione

4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 45230835) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID45230835
Molecular FormulaC27H28F3N3O2
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC Name4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(CC4CC=CCC4)CC3)c2C(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H28F3N3O2/c28-27(29,30)21-11-9-20(10-12-21)18-33-25(34)22-7-4-8-23(24(22)26(33)35)32-15-13-31(14-16-32)17-19-5-2-1-3-6-19/h1-2,4,7-12,19H,3,5-6,13-18H2
InChIKeyGYUWCCBFKGHVJU-UHFFFAOYSA-N
XLogP4.98
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione 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

4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione
CID 45219847
4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 45181090
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 42485012
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 40533110
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
CID 42381762
4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 26357966
4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 26279171
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 58295952
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 741023
4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 45209271
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627892
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 45214087

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione (CID 45230835) is 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione is O=C1c2cccc(N3CCN(CC4CC=CCC4)CC3)c2C(=O)N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is GYUWCCBFKGHVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c28-27(29,30)21-11-9-20(10-12-21)18-33-25(34)22-7-4-8-23(24(22)26(33)35)32-15-13-31(14-16-32)17-19-5-2-1-3-6-19/h1-2,4,7-12,19H,3,5-6,13-18H2.
What are the key properties of 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?
4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 483.53 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 45230835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).