N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide

C20H20F4N2O — CID 120880996

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C20H20F4N2O/c1-12(9-13-3-2-4-15(10-13)20(22,23)24)19(27)26-17-6-5-14-11-25-8-7-16(14)18(17)21/h2-6,10,12,25H,7-9,11H2,1H3,(H,26,27)
InChIKeyAQFVAUPDTZCSPG-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.31
Rot. Bonds4

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 120880996) has the molecular formula C20H20F4N2O and a molecular weight of 380.39 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID120880996
Molecular FormulaC20H20F4N2O
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C20H20F4N2O/c1-12(9-13-3-2-4-15(10-13)20(22,23)24)19(27)26-17-6-5-14-11-25-8-7-16(14)18(17)21/h2-6,10,12,25H,7-9,11H2,1H3,(H,26,27)
InChIKeyAQFVAUPDTZCSPG-UHFFFAOYSA-N
XLogP4.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 120883284
2-methyl-N-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 119386828
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride
CID 120883299
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(3-methoxyphenyl)butanamide;hydrochloride
CID 120882209
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 120947569
4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride
CID 120881849
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride
CID 120882547
2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
CID 120880965
2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
CID 119187474
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2,2,2-trifluoroethoxy)benzamide
CID 120882700
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2-methylpropoxy)benzamide;hydrochloride
CID 120882789
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-methoxyphenoxy)acetamide;hydrochloride
CID 120882521

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide (CID 120880996) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide is CC(Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc2c(c1F)CCNC2.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is AQFVAUPDTZCSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O/c1-12(9-13-3-2-4-15(10-13)20(22,23)24)19(27)26-17-6-5-14-11-25-8-7-16(14)18(17)21/h2-6,10,12,25H,7-9,11H2,1H3,(H,26,27).
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 380.39 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 120880996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).