1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid

C21H17Cl2F3N2O4 — CID 66864792

IUPAC1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC(=O)N1c1ccccc1[C@@H]1CNCc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C19H16Cl2N2O2.C2HF3O2/c20-11-7-13-14(9-22-10-15(13)16(21)8-11)12-3-1-2-4-17(12)23-18(24)5-6-19(23)25;3-2(4,5)1(6)7/h1-4,7-8,14,22H,5-6,9-10H2;(H,6,7)/t14-;/m0./s1
InChIKeyZNLNWYTXDZTQPV-UQKRIMTDSA-N
MW489.28 g/mol
LogP4.52
Rot. Bonds2

About 1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid

1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 66864792) has the molecular formula C21H17Cl2F3N2O4 and a molecular weight of 489.28 g/mol. Its IUPAC name is 1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID66864792
Molecular FormulaC21H17Cl2F3N2O4
Molecular Weight489.28 g/mol
Exact Mass488.05
IUPAC Name1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC(=O)N1c1ccccc1[C@@H]1CNCc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C19H16Cl2N2O2.C2HF3O2/c20-11-7-13-14(9-22-10-15(13)16(21)8-11)12-3-1-2-4-17(12)23-18(24)5-6-19(23)25;3-2(4,5)1(6)7/h1-4,7-8,14,22H,5-6,9-10H2;(H,6,7)/t14-;/m0./s1
InChIKeyZNLNWYTXDZTQPV-UQKRIMTDSA-N
XLogP4.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid 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 1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid (CID 66864792) is 1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC(=O)N1c1ccccc1[C@@H]1CNCc2c(Cl)cc(Cl)cc21.
What is the InChIKey of 1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is ZNLNWYTXDZTQPV-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2.C2HF3O2/c20-11-7-13-14(9-22-10-15(13)16(21)8-11)12-3-1-2-4-17(12)23-18(24)5-6-19(23)25;3-2(4,5)1(6)7/h1-4,7-8,14,22H,5-6,9-10H2;(H,6,7)/t14-;/m0./s1.
What are the key properties of 1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?
1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 489.28 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66864792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).