6-(4-ethylpiperazin-4-ium-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione

C26H23F3N3O3+ — CID 2337191

IUPAC6-(4-ethylpiperazin-4-ium-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESCC[NH+]1CCN(C(=O)c2ccc3c4c(cccc24)C(=O)N(c2cccc(C(F)(F)F)c2)C3=O)CC1
InChIInChI=1S/C26H22F3N3O3/c1-2-30-11-13-31(14-12-30)23(33)19-9-10-21-22-18(19)7-4-8-20(22)24(34)32(25(21)35)17-6-3-5-16(15-17)26(27,28)29/h3-10,15H,2,11-14H2,1H3/p+1
InChIKeyFJSBOKGZRDNRCM-UHFFFAOYSA-O
MW482.48 g/mol
LogP3.02
Rot. Bonds3

About 6-(4-ethylpiperazin-4-ium-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione

6-(4-ethylpiperazin-4-ium-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2337191) has the molecular formula C26H23F3N3O3+ and a molecular weight of 482.48 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-4-ium-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(4-ethylpiperazin-4-ium-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2337191
Molecular FormulaC26H23F3N3O3+
Molecular Weight482.48 g/mol
Exact Mass482.17
IUPAC Name6-(4-ethylpiperazin-4-ium-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESCC[NH+]1CCN(C(=O)c2ccc3c4c(cccc24)C(=O)N(c2cccc(C(F)(F)F)c2)C3=O)CC1
InChIInChI=1S/C26H22F3N3O3/c1-2-30-11-13-31(14-12-30)23(33)19-9-10-21-22-18(19)7-4-8-20(22)24(34)32(25(21)35)17-6-3-5-16(15-17)26(27,28)29/h3-10,15H,2,11-14H2,1H3/p+1
InChIKeyFJSBOKGZRDNRCM-UHFFFAOYSA-O
XLogP3.02
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(4-ethylpiperazin-4-ium-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-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 6-(4-ethylpiperazin-4-ium-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(4-ethylpiperazin-4-ium-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione (CID 2337191) is 6-(4-ethylpiperazin-4-ium-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(4-ethylpiperazin-4-ium-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(4-ethylpiperazin-4-ium-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione is CC[NH+]1CCN(C(=O)c2ccc3c4c(cccc24)C(=O)N(c2cccc(C(F)(F)F)c2)C3=O)CC1.
What is the InChIKey of 6-(4-ethylpiperazin-4-ium-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is FJSBOKGZRDNRCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22F3N3O3/c1-2-30-11-13-31(14-12-30)23(33)19-9-10-21-22-18(19)7-4-8-20(22)24(34)32(25(21)35)17-6-3-5-16(15-17)26(27,28)29/h3-10,15H,2,11-14H2,1H3/p+1.
What are the key properties of 6-(4-ethylpiperazin-4-ium-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione?
6-(4-ethylpiperazin-4-ium-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 482.48 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazin-4-ium-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2337191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).