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

C19H17F3N2O3 — CID 72860665

IUPACN-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)CO)CC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)15-4-1-13(2-5-15)18(27)23-16-6-3-12-7-8-24(17(26)11-25)10-14(12)9-16/h1-6,9,25H,7-8,10-11H2,(H,23,27)
InChIKeyGKUHLOQQQBPELO-UHFFFAOYSA-N
MW378.35 g/mol
LogP2.83
Rot. Bonds3

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

N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide (PubChem CID 72860665) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
PubChem CID72860665
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC NameN-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)CO)CC2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)15-4-1-13(2-5-15)18(27)23-16-6-3-12-7-8-24(17(26)11-25)10-14(12)9-16/h1-6,9,25H,7-8,10-11H2,(H,23,27)
InChIKeyGKUHLOQQQBPELO-UHFFFAOYSA-N
XLogP2.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827
N-[2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 26326387
N-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 25298907
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943102
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide
CID 10565105
N-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
CID 26396591
3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
CID 16943007
methyl 7-[(4-nitrobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034798
4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597703
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(2,2,2-trifluoroacetyl)benzamide
CID 22597792
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-ethoxybenzamide
CID 16943535

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide (CID 72860665) is N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide is O=C(Nc1ccc2c(c1)CN(C(=O)CO)CC2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is GKUHLOQQQBPELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c20-19(21,22)15-4-1-13(2-5-15)18(27)23-16-6-3-12-7-8-24(17(26)11-25)10-14(12)9-16/h1-6,9,25H,7-8,10-11H2,(H,23,27).
What are the key properties of N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 378.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 72860665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).