N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide

C18H15Cl2F3N2O — CID 10135771

IUPACN-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2NC(=O)C(F)(F)F)C1
InChIInChI=1S/C18H15Cl2F3N2O/c1-25-8-13(12-6-10(19)7-15(20)14(12)9-25)11-4-2-3-5-16(11)24-17(26)18(21,22)23/h2-7,13H,8-9H2,1H3,(H,24,26)
InChIKeyPQJBBZQLGILTCY-UHFFFAOYSA-N
MW403.23 g/mol
LogP5.07
Rot. Bonds2

About N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide

N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 10135771) has the molecular formula C18H15Cl2F3N2O and a molecular weight of 403.23 g/mol. Its IUPAC name is N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID10135771
Molecular FormulaC18H15Cl2F3N2O
Molecular Weight403.23 g/mol
Exact Mass402.05
IUPAC NameN-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2NC(=O)C(F)(F)F)C1
InChIInChI=1S/C18H15Cl2F3N2O/c1-25-8-13(12-6-10(19)7-15(20)14(12)9-25)11-4-2-3-5-16(11)24-17(26)18(21,22)23/h2-7,13H,8-9H2,1H3,(H,24,26)
InChIKeyPQJBBZQLGILTCY-UHFFFAOYSA-N
XLogP5.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.23
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide 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-(2-((3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)ethyl)acetamide
CID 46229969
N-[(2,4-dichlorophenyl)methyl]-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 16287819
1-[(2,4-Dichloro-6-methylphenyl)methyl]-4-(2-methylphenyl)piperazine-2,3-dione
CID 49839498
2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
CID 24832154
N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-(ethylamino)acetamide
CID 24832260
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
CID 10111766
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
CID 10294567
6-chloro-4-(4-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11854586
6-(2,4-dichlorophenyl)-4-(trifluoromethyl)-1H-quinolin-2-one
CID 22279211
N-[2-Chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-trifluoromethyl-phenyl]-3,3-dimethyl-butanamide
CID 24937080
N-[5-(2-chloro-phenyl)-2-(2,2,2-trifluoro-acetyl)-1,2,3,4-tetrahydro-isoquinolin-7-yl]-isobutyramide
CID 49787467
Pentanoic acid [5-(2-chlorophenyl)-2-(2,2,2-trifluoro-acetyl)-1,2,3,4-tetrahydro-isoquinolin-7-yl]amide
CID 49787507

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide (CID 10135771) is N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2NC(=O)C(F)(F)F)C1.
What is the InChIKey of N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is PQJBBZQLGILTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2O/c1-25-8-13(12-6-10(19)7-15(20)14(12)9-25)11-4-2-3-5-16(11)24-17(26)18(21,22)23/h2-7,13H,8-9H2,1H3,(H,24,26).
What are the key properties of N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 403.23 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10135771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).