N-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

C21H20F4N2O2 — CID 59585852

IUPACN-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)N1CCc2c(ccc(C)c2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C21H20F4N2O2/c1-12-3-5-15-11-27(13(2)28)8-7-16(15)20(12)26-19(29)10-14-4-6-17(18(22)9-14)21(23,24)25/h3-6,9H,7-8,10-11H2,1-2H3,(H,26,29)
InChIKeyHZORYYWOZDAUBK-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.24
Rot. Bonds3

About N-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

N-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 59585852) has the molecular formula C21H20F4N2O2 and a molecular weight of 408.40 g/mol. Its IUPAC name is N-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID59585852
Molecular FormulaC21H20F4N2O2
Molecular Weight408.40 g/mol
Exact Mass408.15
IUPAC NameN-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)N1CCc2c(ccc(C)c2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C21H20F4N2O2/c1-12-3-5-15-11-27(13(2)28)8-7-16(15)20(12)26-19(29)10-14-4-6-17(18(22)9-14)21(23,24)25/h3-6,9H,7-8,10-11H2,1-2H3,(H,26,29)
InChIKeyHZORYYWOZDAUBK-UHFFFAOYSA-N
XLogP4.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide 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 N-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 59585852) is N-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is CC(=O)N1CCc2c(ccc(C)c2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1.
What is the InChIKey of N-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HZORYYWOZDAUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O2/c1-12-3-5-15-11-27(13(2)28)8-7-16(15)20(12)26-19(29)10-14-4-6-17(18(22)9-14)21(23,24)25/h3-6,9H,7-8,10-11H2,1-2H3,(H,26,29).
What are the key properties of N-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
N-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 408.40 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59585852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).