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

C20H19F3N2O3 — CID 23724026

IUPACN-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
SMILESCOCC(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C20H19F3N2O3/c1-28-12-18(26)25-9-8-13-4-7-17(10-15(13)11-25)24-19(27)14-2-5-16(6-3-14)20(21,22)23/h2-7,10H,8-9,11-12H2,1H3,(H,24,27)
InChIKeySFZMDWWWNYNTCA-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.49
Rot. Bonds4

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

N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide (PubChem CID 23724026) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
PubChem CID23724026
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC NameN-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
SMILESCOCC(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C20H19F3N2O3/c1-28-12-18(26)25-9-8-13-4-7-17(10-15(13)11-25)24-19(27)14-2-5-16(6-3-14)20(21,22)23/h2-7,10H,8-9,11-12H2,1H3,(H,24,27)
InChIKeySFZMDWWWNYNTCA-UHFFFAOYSA-N
XLogP3.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide (CID 23724026) is N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide is COCC(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is SFZMDWWWNYNTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-28-12-18(26)25-9-8-13-4-7-17(10-15(13)11-25)24-19(27)14-2-5-16(6-3-14)20(21,22)23/h2-7,10H,8-9,11-12H2,1H3,(H,24,27).
What are the key properties of N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 392.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 23724026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).