ethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

C23H19F3N2O3 — CID 21110168

IUPACethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)CC1c1ccc(C#N)cc1
InChIInChI=1S/C23H19F3N2O3/c1-3-31-22(30)21-14(2)28(18-6-4-5-17(11-18)23(24,25)26)20(29)12-19(21)16-9-7-15(13-27)8-10-16/h4-11,19H,3,12H2,1-2H3
InChIKeyHXXAOGKWAZJDGU-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.93
Rot. Bonds4

About ethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

ethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 21110168) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is ethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID21110168
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Nameethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)CC1c1ccc(C#N)cc1
InChIInChI=1S/C23H19F3N2O3/c1-3-31-22(30)21-14(2)28(18-6-4-5-17(11-18)23(24,25)26)20(29)12-19(21)16-9-7-15(13-27)8-10-16/h4-11,19H,3,12H2,1-2H3
InChIKeyHXXAOGKWAZJDGU-UHFFFAOYSA-N
XLogP4.93
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)-1-(3-methylphenyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 4920424
1-(3-fluorophenyl)-4-phenyl-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 4901500
4-(4-ethylphenyl)-1-(3-fluorophenyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 5294745
1-(4-fluorophenyl)-4-phenyl-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 4920462
4-(4-fluorophenyl)-1-phenyl-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 4920415
4-(4-ethylphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 5294777
1,4-bis(4-fluorophenyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 4920460
4-(4-ethylphenyl)-1-(4-fluorophenyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 4920461
1-(3,5-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 5294752
1-(4-ethylphenyl)-4-(4-fluorophenyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 5294776
4-(2-fluorophenyl)-1-phenyl-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 4920418
Diethyl 2,6-dimethyl-4-{3-[(trifluoroacetyl)amino]phenyl}-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1271849

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 21110168) is ethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)CC1c1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is HXXAOGKWAZJDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c1-3-31-22(30)21-14(2)28(18-6-4-5-17(11-18)23(24,25)26)20(29)12-19(21)16-9-7-15(13-27)8-10-16/h4-11,19H,3,12H2,1-2H3.
What are the key properties of ethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
ethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 428.41 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 21110168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).