N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(trifluoromethyl)benzamide

C21H21F3N2O2 — CID 16943104

IUPACN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(trifluoromethyl)benzamide
SMILESCC(C)C(=O)N1CCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2C1
InChIInChI=1S/C21H21F3N2O2/c1-13(2)20(28)26-10-9-14-7-8-16(11-15(14)12-26)25-19(27)17-5-3-4-6-18(17)21(22,23)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,27)
InChIKeyBTWQUBIHOBGVET-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.50
Rot. Bonds3

About N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(trifluoromethyl)benzamide

N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(trifluoromethyl)benzamide (PubChem CID 16943104) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(trifluoromethyl)benzamide
PubChem CID16943104
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC NameN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(trifluoromethyl)benzamide
SMILESCC(C)C(=O)N1CCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2C1
InChIInChI=1S/C21H21F3N2O2/c1-13(2)20(28)26-10-9-14-7-8-16(11-15(14)12-26)25-19(27)17-5-3-4-6-18(17)21(22,23)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,27)
InChIKeyBTWQUBIHOBGVET-UHFFFAOYSA-N
XLogP4.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(trifluoromethyl)benzamide (CID 16943104) is N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(trifluoromethyl)benzamide is CC(C)C(=O)N1CCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2C1.
What is the InChIKey of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is BTWQUBIHOBGVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-13(2)20(28)26-10-9-14-7-8-16(11-15(14)12-26)25-19(27)17-5-3-4-6-18(17)21(22,23)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,27).
What are the key properties of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(trifluoromethyl)benzamide?
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 390.41 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 16943104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).