(2R)-5-cyclohexylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine

C21H26F3NO2S — CID 166446321

IUPAC(2R)-5-cyclohexylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
SMILESCC[C@@H]1C(C)=C(c2ccccc2)C(=C2CCCCC2)CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H26F3NO2S/c1-3-19-15(2)20(17-12-8-5-9-13-17)18(16-10-6-4-7-11-16)14-25(19)28(26,27)21(22,23)24/h5,8-9,12-13,19H,3-4,6-7,10-11,14H2,1-2H3/t19-/m1/s1
InChIKeyAZAZBIHIRIJQMN-LJQANCHMSA-N
MW413.51 g/mol
LogP5.66
Rot. Bonds3

About (2R)-5-cyclohexylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine

(2R)-5-cyclohexylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine (PubChem CID 166446321) has the molecular formula C21H26F3NO2S and a molecular weight of 413.51 g/mol. Its IUPAC name is (2R)-5-cyclohexylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine.

Molecular Properties

Compound Name(2R)-5-cyclohexylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
PubChem CID166446321
Molecular FormulaC21H26F3NO2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC Name(2R)-5-cyclohexylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
SMILESCC[C@@H]1C(C)=C(c2ccccc2)C(=C2CCCCC2)CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H26F3NO2S/c1-3-19-15(2)20(17-12-8-5-9-13-17)18(16-10-6-4-7-11-16)14-25(19)28(26,27)21(22,23)24/h5,8-9,12-13,19H,3-4,6-7,10-11,14H2,1-2H3/t19-/m1/s1
InChIKeyAZAZBIHIRIJQMN-LJQANCHMSA-N
XLogP5.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-cyclohexylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
The IUPAC name of (2R)-5-cyclohexylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine (CID 166446321) is (2R)-5-cyclohexylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine.
What is the SMILES notation for (2R)-5-cyclohexylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
The canonical SMILES for (2R)-5-cyclohexylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine is CC[C@@H]1C(C)=C(c2ccccc2)C(=C2CCCCC2)CN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of (2R)-5-cyclohexylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
The InChIKey is AZAZBIHIRIJQMN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26F3NO2S/c1-3-19-15(2)20(17-12-8-5-9-13-17)18(16-10-6-4-7-11-16)14-25(19)28(26,27)21(22,23)24/h5,8-9,12-13,19H,3-4,6-7,10-11,14H2,1-2H3/t19-/m1/s1.
What are the key properties of (2R)-5-cyclohexylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
(2R)-5-cyclohexylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine has a molecular weight of 413.51 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-cyclohexylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine is sourced from PubChem (CID 166446321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).