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

C20H19F3N2O2 — CID 110347682

IUPACN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H19F3N2O2/c1-13(19(27)25-11-10-14-4-2-3-5-16(14)12-25)24-18(26)15-6-8-17(9-7-15)20(21,22)23/h2-9,13H,10-12H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyXEGRDJOONIODSO-ZDUSSCGKSA-N
MW376.38 g/mol
LogP3.41
Rot. Bonds3

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

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 110347682) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID110347682
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H19F3N2O2/c1-13(19(27)25-11-10-14-4-2-3-5-16(14)12-25)24-18(26)15-6-8-17(9-7-15)20(21,22)23/h2-9,13H,10-12H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyXEGRDJOONIODSO-ZDUSSCGKSA-N
XLogP3.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-oxo-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-2-yl]benzamide
CID 55586100
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-2-hydroxy-3-(trifluoromethyl)benzamide
CID 166398900
N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-(trifluoromethyl)benzamide
CID 94667832
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide
CID 6724783
4-chloro-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]benzamide
CID 42470212
3-chloro-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 110349024
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295627
1-N,3-N-bis[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11090985
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 52505990
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide (CID 110347682) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide is C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is XEGRDJOONIODSO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c1-13(19(27)25-11-10-14-4-2-3-5-16(14)12-25)24-18(26)15-6-8-17(9-7-15)20(21,22)23/h2-9,13H,10-12H2,1H3,(H,24,26)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 376.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 110347682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).