ethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate

C23H21F3N2O5 — CID 2149500

IUPACethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C23H21F3N2O5/c1-3-32-22(31)14(2)33-19-6-4-5-18-17(19)11-12-28(21(18)30)13-20(29)27-16-9-7-15(8-10-16)23(24,25)26/h4-12,14H,3,13H2,1-2H3,(H,27,29)/t14-/m1/s1
InChIKeyWNNMYCKUYKMAQJ-CQSZACIVSA-N
MW462.42 g/mol
LogP3.99
Rot. Bonds7

About ethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate

ethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate (PubChem CID 2149500) has the molecular formula C23H21F3N2O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is ethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate
PubChem CID2149500
Molecular FormulaC23H21F3N2O5
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Nameethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate
SMILESCCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C23H21F3N2O5/c1-3-32-22(31)14(2)33-19-6-4-5-18-17(19)11-12-28(21(18)30)13-20(29)27-16-9-7-15(8-10-16)23(24,25)26/h4-12,14H,3,13H2,1-2H3,(H,27,29)/t14-/m1/s1
InChIKeyWNNMYCKUYKMAQJ-CQSZACIVSA-N
XLogP3.99
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate with MolForge

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Related Compounds

ethyl (2R)-2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 2149486
ethyl (2S)-2-[2-[2-(4-nitroanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 42399384
2-(5-methoxy-1-oxoisoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 2149362
ethyl 2-[2-[2-(2-methylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 4141083
ethyl 2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149387
2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 50928836
N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 2095659
ethyl 2-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 2149417
ethyl 4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxylate
CID 8932175
N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354346
ethyl 2-(4-propan-2-yloxyindol-1-yl)acetate
CID 83162471
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-methylacetamide
CID 7293155

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate?
The IUPAC name of ethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate (CID 2149500) is ethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate.
What is the SMILES notation for ethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate?
The canonical SMILES for ethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate is CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(C(F)(F)F)cc3)ccc12.
What is the InChIKey of ethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate?
The InChIKey is WNNMYCKUYKMAQJ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21F3N2O5/c1-3-32-22(31)14(2)33-19-6-4-5-18-17(19)11-12-28(21(18)30)13-20(29)27-16-9-7-15(8-10-16)23(24,25)26/h4-12,14H,3,13H2,1-2H3,(H,27,29)/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate?
ethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate has a molecular weight of 462.42 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[1-oxo-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]isoquinolin-5-yl]oxypropanoate is sourced from PubChem (CID 2149500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).