2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde

C20H20Cl2F3N3O2 — CID 158032322

IUPAC2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde
SMILESCN1Cc2cc(Cl)c(Cl)cc2C(c2ccc(NC(=O)CN)cc2)C1.O=CC(F)(F)F
InChIInChI=1S/C18H19Cl2N3O.C2HF3O/c1-23-9-12-6-16(19)17(20)7-14(12)15(10-23)11-2-4-13(5-3-11)22-18(24)8-21;3-2(4,5)1-6/h2-7,15H,8-10,21H2,1H3,(H,22,24);1H
InChIKeyFHIDMUHVEVVONQ-UHFFFAOYSA-N
MW462.30 g/mol
LogP4.22
Rot. Bonds3

About 2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde

2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde (PubChem CID 158032322) has the molecular formula C20H20Cl2F3N3O2 and a molecular weight of 462.30 g/mol. Its IUPAC name is 2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde
PubChem CID158032322
Molecular FormulaC20H20Cl2F3N3O2
Molecular Weight462.30 g/mol
Exact Mass461.09
IUPAC Name2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde
SMILESCN1Cc2cc(Cl)c(Cl)cc2C(c2ccc(NC(=O)CN)cc2)C1.O=CC(F)(F)F
InChIInChI=1S/C18H19Cl2N3O.C2HF3O/c1-23-9-12-6-16(19)17(20)7-14(12)15(10-23)11-2-4-13(5-3-11)22-18(24)8-21;3-2(4,5)1-6/h2-7,15H,8-10,21H2,1H3,(H,22,24);1H
InChIKeyFHIDMUHVEVVONQ-UHFFFAOYSA-N
XLogP4.22
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;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

1-[4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridin-2-one
CID 49804889
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
2-[(3,4-dichlorophenyl)methylamino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid
CID 68965025
1-(3,4-dichlorobenzyl)-N-methyl-1,2,3,4-tetrahydroquinolin-3-amine TFA salt
CID 86643199
N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
CID 87868962
N-[1-[6-chloro-1-[(2,6-difluoroanilino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 123905586
6-(4-chlorophenyl)-4-ethyl-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
CID 139819990
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-difluoroacetamide
CID 142248505
1-[5-(2-chlorophenyl)-7-(methylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone;formaldehyde;methoxyethane
CID 144080989
1-[5-(2-chlorophenyl)-7-(methylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone;ethane;formaldehyde
CID 144081002

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde (CID 158032322) is 2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde is CN1Cc2cc(Cl)c(Cl)cc2C(c2ccc(NC(=O)CN)cc2)C1.O=CC(F)(F)F.
What is the InChIKey of 2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is FHIDMUHVEVVONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O.C2HF3O/c1-23-9-12-6-16(19)17(20)7-14(12)15(10-23)11-2-4-13(5-3-11)22-18(24)8-21;3-2(4,5)1-6/h2-7,15H,8-10,21H2,1H3,(H,22,24);1H.
What are the key properties of 2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde?
2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 462.30 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(6,7-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]acetamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158032322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).