2-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate

C19H15F3N2O2 — CID 11417078

IUPAC2-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate
SMILESO=C(Nc1cccc2cnccc12)OCCc1ccccc1C(F)(F)F
InChIInChI=1S/C19H15F3N2O2/c20-19(21,22)16-6-2-1-4-13(16)9-11-26-18(25)24-17-7-3-5-14-12-23-10-8-15(14)17/h1-8,10,12H,9,11H2,(H,24,25)
InChIKeyUMKWBPIUCHSWNG-UHFFFAOYSA-N
MW360.34 g/mol
LogP5.04
Rot. Bonds4

About 2-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate

2-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate (PubChem CID 11417078) has the molecular formula C19H15F3N2O2 and a molecular weight of 360.34 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate
PubChem CID11417078
Molecular FormulaC19H15F3N2O2
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name2-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate
SMILESO=C(Nc1cccc2cnccc12)OCCc1ccccc1C(F)(F)F
InChIInChI=1S/C19H15F3N2O2/c20-19(21,22)16-6-2-1-4-13(16)9-11-26-18(25)24-17-7-3-5-14-12-23-10-8-15(14)17/h1-8,10,12H,9,11H2,(H,24,25)
InChIKeyUMKWBPIUCHSWNG-UHFFFAOYSA-N
XLogP5.04
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.34
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate 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-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate?
The IUPAC name of 2-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate (CID 11417078) is 2-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate?
The canonical SMILES for 2-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate is O=C(Nc1cccc2cnccc12)OCCc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate?
The InChIKey is UMKWBPIUCHSWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O2/c20-19(21,22)16-6-2-1-4-13(16)9-11-26-18(25)24-17-7-3-5-14-12-23-10-8-15(14)17/h1-8,10,12H,9,11H2,(H,24,25).
What are the key properties of 2-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate?
2-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate has a molecular weight of 360.34 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)phenyl]ethyl N-isoquinolin-5-ylcarbamate is sourced from PubChem (CID 11417078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).