ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate

C21H17F3N2O4 — CID 66992017

IUPACethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C(F)(F)F)=C(C#N)[C@H]1c1cccc2c(=O)cc(C)oc12
InChIInChI=1S/C21H17F3N2O4/c1-4-29-20(28)16-11(3)26-19(21(22,23)24)14(9-25)17(16)13-7-5-6-12-15(27)8-10(2)30-18(12)13/h5-8,17,26H,4H2,1-3H3/t17-/m1/s1
InChIKeyKEIZHROCGNBCDG-QGZVFWFLSA-N
MW418.37 g/mol
LogP3.97
Rot. Bonds3

About ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate

ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 66992017) has the molecular formula C21H17F3N2O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID66992017
Molecular FormulaC21H17F3N2O4
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Nameethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C(F)(F)F)=C(C#N)[C@H]1c1cccc2c(=O)cc(C)oc12
InChIInChI=1S/C21H17F3N2O4/c1-4-29-20(28)16-11(3)26-19(21(22,23)24)14(9-25)17(16)13-7-5-6-12-15(27)8-10(2)30-18(12)13/h5-8,17,26H,4H2,1-3H3/t17-/m1/s1
InChIKeyKEIZHROCGNBCDG-QGZVFWFLSA-N
XLogP3.97
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-cyanoethyl 5-ethoxy-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 68598108
propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 90814243
propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 91320214
cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate
CID 91573821
ethyl 6-amino-5-cyano-4-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 23852491
8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one
CID 15982195
ethyl 6-amino-5-cyano-4-[2-iodo-3-(trifluoromethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392501
ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate
CID 90722936
8-(5-ethoxy-2,3-dimethyl-1,4-dihydro-1,6-naphthyridin-4-yl)-2-methylchromen-4-one
CID 69090450
6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
CID 70070529
(4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid
CID 90873146
ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 40538461

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate (CID 66992017) is ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(C(F)(F)F)=C(C#N)[C@H]1c1cccc2c(=O)cc(C)oc12.
What is the InChIKey of ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is KEIZHROCGNBCDG-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H17F3N2O4/c1-4-29-20(28)16-11(3)26-19(21(22,23)24)14(9-25)17(16)13-7-5-6-12-15(27)8-10(2)30-18(12)13/h5-8,17,26H,4H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate?
ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 418.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 66992017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).