2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide

C21H22F4N2O2 — CID 118024375

IUPAC2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21
InChIInChI=1S/C21H22F4N2O2/c1-29-8-7-27-20(28)9-13-3-2-4-15-17(13)11-26-12-18(15)16-6-5-14(10-19(16)22)21(23,24)25/h5-6,10-13H,2-4,7-9H2,1H3,(H,27,28)
InChIKeyCBZPQUCXCHYMRO-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.48
Rot. Bonds6

About 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide

2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 118024375) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide
PubChem CID118024375
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21
InChIInChI=1S/C21H22F4N2O2/c1-29-8-7-27-20(28)9-13-3-2-4-15-17(13)11-26-12-18(15)16-6-5-14(10-19(16)22)21(23,24)25/h5-6,10-13H,2-4,7-9H2,1H3,(H,27,28)
InChIKeyCBZPQUCXCHYMRO-UHFFFAOYSA-N
XLogP4.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide 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 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide (CID 118024375) is 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21.
What is the InChIKey of 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is CBZPQUCXCHYMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c1-29-8-7-27-20(28)9-13-3-2-4-15-17(13)11-26-12-18(15)16-6-5-14(10-19(16)22)21(23,24)25/h5-6,10-13H,2-4,7-9H2,1H3,(H,27,28).
What are the key properties of 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide?
2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 410.41 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 118024375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).