N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide

C21H23F3N2O2 — CID 100758512

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
SMILESO=C(COc1cccc(C(F)(F)F)c1)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)18-7-3-8-19(13-18)28-15-20(27)25-10-4-11-26-12-9-16-5-1-2-6-17(16)14-26/h1-3,5-8,13H,4,9-12,14-15H2,(H,25,27)
InChIKeyVACAQUAGBDFNGF-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.65
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide (PubChem CID 100758512) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
PubChem CID100758512
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
SMILESO=C(COc1cccc(C(F)(F)F)c1)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)18-7-3-8-19(13-18)28-15-20(27)25-10-4-11-26-12-9-16-5-1-2-6-17(16)14-26/h1-3,5-8,13H,4,9-12,14-15H2,(H,25,27)
InChIKeyVACAQUAGBDFNGF-UHFFFAOYSA-N
XLogP3.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide
CID 134334330
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86990517
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 38554360
N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenoxy]acetamide;hydrochloride
CID 119405880
N-(3-naphthalen-1-ylpropyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758624
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide
CID 21092268
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide
CID 20862000
2-(cyclopropylmethylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 119851340
N-(2-amino-2-ethylbutyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 119640750
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[2-(dimethylamino)quinolin-8-yl]oxyacetamide
CID 134334323
N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 55709132

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide (CID 100758512) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide is O=C(COc1cccc(C(F)(F)F)c1)NCCCN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide?
The InChIKey is VACAQUAGBDFNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c22-21(23,24)18-7-3-8-19(13-18)28-15-20(27)25-10-4-11-26-12-9-16-5-1-2-6-17(16)14-26/h1-3,5-8,13H,4,9-12,14-15H2,(H,25,27).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 392.42 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 100758512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).