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

C20H24F3NO2S — CID 162416576

IUPAC(2R)-5-cyclohexylidene-2,3-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
SMILESCC1=C(c2ccccc2)C(=C2CCCCC2)CN(S(=O)(=O)C(F)(F)F)[C@@H]1C
InChIInChI=1S/C20H24F3NO2S/c1-14-15(2)24(27(25,26)20(21,22)23)13-18(16-9-5-3-6-10-16)19(14)17-11-7-4-8-12-17/h4,7-8,11-12,15H,3,5-6,9-10,13H2,1-2H3/t15-/m1/s1
InChIKeyIHXXIWQPITXXEJ-OAHLLOKOSA-N
MW399.48 g/mol
LogP5.27
Rot. Bonds2

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

(2R)-5-cyclohexylidene-2,3-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine (PubChem CID 162416576) has the molecular formula C20H24F3NO2S and a molecular weight of 399.48 g/mol. Its IUPAC name is (2R)-5-cyclohexylidene-2,3-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine.

Molecular Properties

Compound Name(2R)-5-cyclohexylidene-2,3-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
PubChem CID162416576
Molecular FormulaC20H24F3NO2S
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC Name(2R)-5-cyclohexylidene-2,3-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
SMILESCC1=C(c2ccccc2)C(=C2CCCCC2)CN(S(=O)(=O)C(F)(F)F)[C@@H]1C
InChIInChI=1S/C20H24F3NO2S/c1-14-15(2)24(27(25,26)20(21,22)23)13-18(16-9-5-3-6-10-16)19(14)17-11-7-4-8-12-17/h4,7-8,11-12,15H,3,5-6,9-10,13H2,1-2H3/t15-/m1/s1
InChIKeyIHXXIWQPITXXEJ-OAHLLOKOSA-N
XLogP5.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-cyclohexylidene-2,3-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
The IUPAC name of (2R)-5-cyclohexylidene-2,3-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine (CID 162416576) is (2R)-5-cyclohexylidene-2,3-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine.
What is the SMILES notation for (2R)-5-cyclohexylidene-2,3-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
The canonical SMILES for (2R)-5-cyclohexylidene-2,3-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine is CC1=C(c2ccccc2)C(=C2CCCCC2)CN(S(=O)(=O)C(F)(F)F)[C@@H]1C.
What is the InChIKey of (2R)-5-cyclohexylidene-2,3-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
The InChIKey is IHXXIWQPITXXEJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24F3NO2S/c1-14-15(2)24(27(25,26)20(21,22)23)13-18(16-9-5-3-6-10-16)19(14)17-11-7-4-8-12-17/h4,7-8,11-12,15H,3,5-6,9-10,13H2,1-2H3/t15-/m1/s1.
What are the key properties of (2R)-5-cyclohexylidene-2,3-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
(2R)-5-cyclohexylidene-2,3-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine has a molecular weight of 399.48 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-cyclohexylidene-2,3-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine is sourced from PubChem (CID 162416576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).