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

C36H31Cl4F3N4O4 — CID 162174192

IUPAC2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]aniline;1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESNc1ccccc1[C@@H]1CNCc2c(Cl)cc(Cl)cc21.O=C(O)C(F)(F)F.O=C1CCC(=O)N1c1ccccc1[C@@H]1CNCc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C19H16Cl2N2O2.C15H14Cl2N2.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;16-9-5-11-12(10-3-1-2-4-15(10)18)7-19-8-13(11)14(17)6-9;3-2(4,5)1(6)7/h1-4,7-8,14,22H,5-6,9-10H2;1-6,12,19H,7-8,18H2;(H,6,7)/t14-;12-;/m00./s1
InChIKeyCSHWGQZDVDSXDK-JZGLDBNLSA-N
MW782.47 g/mol
LogP8.33
Rot. Bonds3

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

2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]aniline;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 162174192) has the molecular formula C36H31Cl4F3N4O4 and a molecular weight of 782.47 g/mol. Its IUPAC name is 2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]aniline;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 Name2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]aniline;1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID162174192
Molecular FormulaC36H31Cl4F3N4O4
Molecular Weight782.47 g/mol
Exact Mass780.11
IUPAC Name2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]aniline;1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESNc1ccccc1[C@@H]1CNCc2c(Cl)cc(Cl)cc21.O=C(O)C(F)(F)F.O=C1CCC(=O)N1c1ccccc1[C@@H]1CNCc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C19H16Cl2N2O2.C15H14Cl2N2.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;16-9-5-11-12(10-3-1-2-4-15(10)18)7-19-8-13(11)14(17)6-9;3-2(4,5)1(6)7/h1-4,7-8,14,22H,5-6,9-10H2;1-6,12,19H,7-8,18H2;(H,6,7)/t14-;12-;/m00./s1
InChIKeyCSHWGQZDVDSXDK-JZGLDBNLSA-N
XLogP8.33
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.47
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]aniline;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

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Related Compounds

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]pyrrolidine-2,5-dione;2,2,2-trifluoroacetaldehyde
CID 159839990
(3R)-N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 162324830
(3R)-N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 162324831
(3R)-N-[(2S)-1-(4-chlorophenyl)-4-[1-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-4-ylidene]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 164181367
1-[2-(6,8-Dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl)phenyl]pyrrolidine-2,5-dione
CID 59682843
1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione
CID 59682861
4-chloro-N-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]butanamide;1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidin-2-one;hydrochloride
CID 89999482
N-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-hydroxyacetamide;3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione
CID 160907617
2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetic acid;3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]imidazolidine-2,4-dione
CID 162145789

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]aniline;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 2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]aniline;1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid (CID 162174192) is 2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]aniline;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 2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]aniline;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 2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]aniline;1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid is Nc1ccccc1[C@@H]1CNCc2c(Cl)cc(Cl)cc21.O=C(O)C(F)(F)F.O=C1CCC(=O)N1c1ccccc1[C@@H]1CNCc2c(Cl)cc(Cl)cc21.
What is the InChIKey of 2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]aniline;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 CSHWGQZDVDSXDK-JZGLDBNLSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2.C15H14Cl2N2.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;16-9-5-11-12(10-3-1-2-4-15(10)18)7-19-8-13(11)14(17)6-9;3-2(4,5)1(6)7/h1-4,7-8,14,22H,5-6,9-10H2;1-6,12,19H,7-8,18H2;(H,6,7)/t14-;12-;/m00./s1.
What are the key properties of 2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]aniline;1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid?
2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]aniline;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 782.47 g/mol, XLogP of 8.33, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]aniline;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 162174192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).