3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

C20H18F3NO3 — CID 21092450

IUPAC3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C20H18F3NO3/c21-20(22,23)19(27)24-9-8-13-6-7-15(10-16(13)12-24)17(11-18(25)26)14-4-2-1-3-5-14/h1-7,10,17H,8-9,11-12H2,(H,25,26)
InChIKeyHNGBNBXVDFWYQG-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.74
Rot. Bonds4

About 3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (PubChem CID 21092450) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is 3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
PubChem CID21092450
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C20H18F3NO3/c21-20(22,23)19(27)24-9-8-13-6-7-15(10-16(13)12-24)17(11-18(25)26)14-4-2-1-3-5-14/h1-7,10,17H,8-9,11-12H2,(H,25,26)
InChIKeyHNGBNBXVDFWYQG-UHFFFAOYSA-N
XLogP3.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The IUPAC name of 3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (CID 21092450) is 3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The canonical SMILES for 3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is O=C(O)CC(c1ccccc1)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The InChIKey is HNGBNBXVDFWYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c21-20(22,23)19(27)24-9-8-13-6-7-15(10-16(13)12-24)17(11-18(25)26)14-4-2-1-3-5-14/h1-7,10,17H,8-9,11-12H2,(H,25,26).
What are the key properties of 3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid has a molecular weight of 377.36 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is sourced from PubChem (CID 21092450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).