2,2,2-trifluoro-N-[[5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)furan-2-yl]methyl]acetamide

C16H15F3N2O3 — CID 141232924

IUPAC2,2,2-trifluoro-N-[[5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)furan-2-yl]methyl]acetamide
SMILESO=C(NCc1ccc(-c2c[nH]c(=O)c3c2CCCC3)o1)C(F)(F)F
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)15(23)21-7-9-5-6-13(24-9)12-8-20-14(22)11-4-2-1-3-10(11)12/h5-6,8H,1-4,7H2,(H,20,22)(H,21,23)
InChIKeyXQGZLXATIPLPIX-UHFFFAOYSA-N
MW340.30 g/mol
LogP2.69
Rot. Bonds3

About 2,2,2-trifluoro-N-[[5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)furan-2-yl]methyl]acetamide

2,2,2-trifluoro-N-[[5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)furan-2-yl]methyl]acetamide (PubChem CID 141232924) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)furan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)furan-2-yl]methyl]acetamide
PubChem CID141232924
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Name2,2,2-trifluoro-N-[[5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)furan-2-yl]methyl]acetamide
SMILESO=C(NCc1ccc(-c2c[nH]c(=O)c3c2CCCC3)o1)C(F)(F)F
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)15(23)21-7-9-5-6-13(24-9)12-8-20-14(22)11-4-2-1-3-10(11)12/h5-6,8H,1-4,7H2,(H,20,22)(H,21,23)
InChIKeyXQGZLXATIPLPIX-UHFFFAOYSA-N
XLogP2.69
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)furan-2-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)furan-2-yl]methyl]acetamide (CID 141232924) is 2,2,2-trifluoro-N-[[5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)furan-2-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)furan-2-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)furan-2-yl]methyl]acetamide is O=C(NCc1ccc(-c2c[nH]c(=O)c3c2CCCC3)o1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[[5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)furan-2-yl]methyl]acetamide?
The InChIKey is XQGZLXATIPLPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c17-16(18,19)15(23)21-7-9-5-6-13(24-9)12-8-20-14(22)11-4-2-1-3-10(11)12/h5-6,8H,1-4,7H2,(H,20,22)(H,21,23).
What are the key properties of 2,2,2-trifluoro-N-[[5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)furan-2-yl]methyl]acetamide?
2,2,2-trifluoro-N-[[5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)furan-2-yl]methyl]acetamide has a molecular weight of 340.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)furan-2-yl]methyl]acetamide is sourced from PubChem (CID 141232924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).