1-[5-(2-chlorophenyl)-7-(2-methylpropylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C21H22ClF3N2O — CID 91122769

IUPAC1-[5-(2-chlorophenyl)-7-(2-methylpropylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCC(C)CNc1cc2c(c(-c3ccccc3Cl)c1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C21H22ClF3N2O/c1-13(2)11-26-15-9-14-12-27(20(28)21(23,24)25)8-7-16(14)18(10-15)17-5-3-4-6-19(17)22/h3-6,9-10,13,26H,7-8,11-12H2,1-2H3
InChIKeyKREWJQCZPKTBHV-UHFFFAOYSA-N
MW410.87 g/mol
LogP5.52
Rot. Bonds4

About 1-[5-(2-chlorophenyl)-7-(2-methylpropylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[5-(2-chlorophenyl)-7-(2-methylpropylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 91122769) has the molecular formula C21H22ClF3N2O and a molecular weight of 410.87 g/mol. Its IUPAC name is 1-[5-(2-chlorophenyl)-7-(2-methylpropylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-(2-chlorophenyl)-7-(2-methylpropylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
PubChem CID91122769
Molecular FormulaC21H22ClF3N2O
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC Name1-[5-(2-chlorophenyl)-7-(2-methylpropylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCC(C)CNc1cc2c(c(-c3ccccc3Cl)c1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C21H22ClF3N2O/c1-13(2)11-26-15-9-14-12-27(20(28)21(23,24)25)8-7-16(14)18(10-15)17-5-3-4-6-19(17)22/h3-6,9-10,13,26H,7-8,11-12H2,1-2H3
InChIKeyKREWJQCZPKTBHV-UHFFFAOYSA-N
XLogP5.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.87
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[5-(2-chlorophenyl)-7-(2-methylpropylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

N-(5-Ethyl-5,6-dihydro-phenanthridin-9-yl)-2,2,2-trifluoro-acetamide
CID 22288540
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CID 44533437
(E)-3-(2-chlorophenyl)-N-(6,6-dimethyl-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-9-yl)prop-2-enamide;hydrochloride
CID 44533472
1-[(2-Chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)piperazine-2,3-dione
CID 49838012
N-tert-butyl-1-[[3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 129626201
(S)-1-(4-(2-(1-amino-3-methylbutyl)-4-(trifluoromethyl)phenyl)piperazin-1-yl)-3-(2-chlorophenyl)propan-1-one
CID 44415370
(E)-3-(4-chlorophenyl)-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)prop-2-enamide;hydrochloride
CID 44536897
1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719875
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-(2,3-Dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-6-yl)ethanimidic acid
CID 39062
N-(3-chloro-2-methylphenyl)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]acetamide
CID 9031875

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chlorophenyl)-7-(2-methylpropylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-(2-chlorophenyl)-7-(2-methylpropylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 91122769) is 1-[5-(2-chlorophenyl)-7-(2-methylpropylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-(2-chlorophenyl)-7-(2-methylpropylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-(2-chlorophenyl)-7-(2-methylpropylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is CC(C)CNc1cc2c(c(-c3ccccc3Cl)c1)CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 1-[5-(2-chlorophenyl)-7-(2-methylpropylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is KREWJQCZPKTBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O/c1-13(2)11-26-15-9-14-12-27(20(28)21(23,24)25)8-7-16(14)18(10-15)17-5-3-4-6-19(17)22/h3-6,9-10,13,26H,7-8,11-12H2,1-2H3.
What are the key properties of 1-[5-(2-chlorophenyl)-7-(2-methylpropylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
1-[5-(2-chlorophenyl)-7-(2-methylpropylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 410.87 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chlorophenyl)-7-(2-methylpropylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 91122769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).