(E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C22H18F6N2O2 — CID 176734356

IUPAC(E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2c(cccc2C(F)(F)F)C1
InChIInChI=1S/C22H18F6N2O2/c23-21(24,25)16-7-4-14(5-8-16)6-9-19(31)29-12-20(32)30-11-10-17-15(13-30)2-1-3-18(17)22(26,27)28/h1-9H,10-13H2,(H,29,31)/b9-6+
InChIKeyCKLNQZGFZLRRGW-RMKNXTFCSA-N
MW456.39 g/mol
LogP4.44
Rot. Bonds4

About (E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734356) has the molecular formula C22H18F6N2O2 and a molecular weight of 456.39 g/mol. Its IUPAC name is (E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734356
Molecular FormulaC22H18F6N2O2
Molecular Weight456.39 g/mol
Exact Mass456.13
IUPAC Name(E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2c(cccc2C(F)(F)F)C1
InChIInChI=1S/C22H18F6N2O2/c23-21(24,25)16-7-4-14(5-8-16)6-9-19(31)29-12-20(32)30-11-10-17-15(13-30)2-1-3-18(17)22(26,27)28/h1-9H,10-13H2,(H,29,31)/b9-6+
InChIKeyCKLNQZGFZLRRGW-RMKNXTFCSA-N
XLogP4.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide 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 (E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734356) is (E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2c(cccc2C(F)(F)F)C1.
What is the InChIKey of (E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is CKLNQZGFZLRRGW-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H18F6N2O2/c23-21(24,25)16-7-4-14(5-8-16)6-9-19(31)29-12-20(32)30-11-10-17-15(13-30)2-1-3-18(17)22(26,27)28/h1-9H,10-13H2,(H,29,31)/b9-6+.
What are the key properties of (E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 456.39 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-oxo-2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).