2-[3-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]isoindole-1,3-dione

C32H32F3N3O4 — CID 58589199

IUPAC2-[3-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]isoindole-1,3-dione
SMILESCc1c(CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc(OCCCN2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C32H32F3N3O4/c1-21-22(2)28(42-19-5-14-38-30(40)26-6-3-4-7-27(26)31(38)41)13-10-24(21)20-36-15-17-37(18-16-36)29(39)23-8-11-25(12-9-23)32(33,34)35/h3-4,6-13H,5,14-20H2,1-2H3
InChIKeyZECFKWYRBLNKTJ-UHFFFAOYSA-N
MW579.62 g/mol
LogP5.35
Rot. Bonds8

About 2-[3-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]isoindole-1,3-dione

2-[3-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]isoindole-1,3-dione (PubChem CID 58589199) has the molecular formula C32H32F3N3O4 and a molecular weight of 579.62 g/mol. Its IUPAC name is 2-[3-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]isoindole-1,3-dione
PubChem CID58589199
Molecular FormulaC32H32F3N3O4
Molecular Weight579.62 g/mol
Exact Mass579.23
IUPAC Name2-[3-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]isoindole-1,3-dione
SMILESCc1c(CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc(OCCCN2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C32H32F3N3O4/c1-21-22(2)28(42-19-5-14-38-30(40)26-6-3-4-7-27(26)31(38)41)13-10-24(21)20-36-15-17-37(18-16-36)29(39)23-8-11-25(12-9-23)32(33,34)35/h3-4,6-13H,5,14-20H2,1-2H3
InChIKeyZECFKWYRBLNKTJ-UHFFFAOYSA-N
XLogP5.35
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]isoindole-1,3-dione (CID 58589199) is 2-[3-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]isoindole-1,3-dione is Cc1c(CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc(OCCCN2C(=O)c3ccccc3C2=O)c1C.
What is the InChIKey of 2-[3-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]isoindole-1,3-dione?
The InChIKey is ZECFKWYRBLNKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O4/c1-21-22(2)28(42-19-5-14-38-30(40)26-6-3-4-7-27(26)31(38)41)13-10-24(21)20-36-15-17-37(18-16-36)29(39)23-8-11-25(12-9-23)32(33,34)35/h3-4,6-13H,5,14-20H2,1-2H3.
What are the key properties of 2-[3-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]isoindole-1,3-dione?
2-[3-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]isoindole-1,3-dione has a molecular weight of 579.62 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,3-dimethyl-4-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]phenoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 58589199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).