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

C21H17Cl2F3N2O3 — CID 159839990

IUPAC1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetaldehyde
SMILESO=C1CCC(=O)N1c1ccccc1[C@@H]1CNCc2c(Cl)cc(Cl)cc21.O=CC(F)(F)F
InChIInChI=1S/C19H16Cl2N2O2.C2HF3O/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/h1-4,7-8,14,22H,5-6,9-10H2;1H/t14-;/m0./s1
InChIKeyNOOCBEYSWBOIBK-UQKRIMTDSA-N
MW473.28 g/mol
LogP4.63
Rot. Bonds2

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

1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetaldehyde (PubChem CID 159839990) has the molecular formula C21H17Cl2F3N2O3 and a molecular weight of 473.28 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-trifluoroacetaldehyde.

Molecular Properties

Compound Name1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetaldehyde
PubChem CID159839990
Molecular FormulaC21H17Cl2F3N2O3
Molecular Weight473.28 g/mol
Exact Mass472.06
IUPAC Name1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetaldehyde
SMILESO=C1CCC(=O)N1c1ccccc1[C@@H]1CNCc2c(Cl)cc(Cl)cc21.O=CC(F)(F)F
InChIInChI=1S/C19H16Cl2N2O2.C2HF3O/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/h1-4,7-8,14,22H,5-6,9-10H2;1H/t14-;/m0./s1
InChIKeyNOOCBEYSWBOIBK-UQKRIMTDSA-N
XLogP4.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.28
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-trifluoroacetaldehyde 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

N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
CID 10111766
N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
CID 10135771
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
CID 10294567
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
1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 66864806
[1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]-2,5-dioxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 140114485
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide
CID 142248505
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde
CID 157213259
2-amino-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde
CID 157943963
2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde
CID 158032322
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde
CID 158141008
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetaldehyde
CID 158579933

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-trifluoroacetaldehyde?
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-trifluoroacetaldehyde (CID 159839990) is 1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetaldehyde.
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-trifluoroacetaldehyde?
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-trifluoroacetaldehyde is O=C1CCC(=O)N1c1ccccc1[C@@H]1CNCc2c(Cl)cc(Cl)cc21.O=CC(F)(F)F.
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-trifluoroacetaldehyde?
The InChIKey is NOOCBEYSWBOIBK-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2.C2HF3O/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/h1-4,7-8,14,22H,5-6,9-10H2;1H/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-trifluoroacetaldehyde?
1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetaldehyde has a molecular weight of 473.28 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 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-trifluoroacetaldehyde is sourced from PubChem (CID 159839990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).