diethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

C25H25F3N2O5S — CID 15050326

IUPACdiethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N/C(=C\S(=O)c2ccncc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C25H25F3N2O5S/c1-4-34-23(31)20-15(3)30-19(14-36(33)16-10-12-29-13-11-16)22(24(32)35-5-2)21(20)17-8-6-7-9-18(17)25(26,27)28/h6-14,21-22,30H,4-5H2,1-3H3/b19-14-/t21-,22-,36?/m1/s1
InChIKeyHUVGVZLIAZRUNC-QICLEPBWSA-N
MW522.55 g/mol
LogP4.45
Rot. Bonds7

About diethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

diethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 15050326) has the molecular formula C25H25F3N2O5S and a molecular weight of 522.55 g/mol. Its IUPAC name is diethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID15050326
Molecular FormulaC25H25F3N2O5S
Molecular Weight522.55 g/mol
Exact Mass522.14
IUPAC Namediethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N/C(=C\S(=O)c2ccncc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C25H25F3N2O5S/c1-4-34-23(31)20-15(3)30-19(14-36(33)16-10-12-29-13-11-16)22(24(32)35-5-2)21(20)17-8-6-7-9-18(17)25(26,27)28/h6-14,21-22,30H,4-5H2,1-3H3/b19-14-/t21-,22-,36?/m1/s1
InChIKeyHUVGVZLIAZRUNC-QICLEPBWSA-N
XLogP4.45
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze diethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate with MolForge

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Related Compounds

diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050308
ethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 3754011
ethyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488610
ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135583959
diethyl 2-(2-hydroxyiminoethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 86738468
3-O-ethyl 5-O-methyl 2-(hydroxymethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655403
diethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57121536
ethyl 2-(3-fluoro-2-pyridinyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 20626182
6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
CID 70070529
diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14364297
diethyl 2-methyl-6-[(2-oxochromen-4-yl)oxymethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 90960210
diethyl 2-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050307

Frequently Asked Questions

What is the IUPAC name of diethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 15050326) is diethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N/C(=C\S(=O)c2ccncc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of diethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is HUVGVZLIAZRUNC-QICLEPBWSA-N. The full InChI is InChI=1S/C25H25F3N2O5S/c1-4-34-23(31)20-15(3)30-19(14-36(33)16-10-12-29-13-11-16)22(24(32)35-5-2)21(20)17-8-6-7-9-18(17)25(26,27)28/h6-14,21-22,30H,4-5H2,1-3H3/b19-14-/t21-,22-,36?/m1/s1.
What are the key properties of diethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
diethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 522.55 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2Z,3S,4R)-6-methyl-2-(pyridin-4-ylsulfinylmethylidene)-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 15050326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).