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

C22H22F3NO2S — CID 162416578

IUPAC(2R,5Z)-5-benzylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
SMILESCC[C@@H]1C(C)=C(c2ccccc2)/C(=C/c2ccccc2)CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H22F3NO2S/c1-3-20-16(2)21(18-12-8-5-9-13-18)19(14-17-10-6-4-7-11-17)15-26(20)29(27,28)22(23,24)25/h4-14,20H,3,15H2,1-2H3/b19-14+/t20-/m1/s1
InChIKeyQVNZOLUHTWYICZ-IAERKFLBSA-N
MW421.48 g/mol
LogP5.49
Rot. Bonds4

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

(2R,5Z)-5-benzylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine (PubChem CID 162416578) has the molecular formula C22H22F3NO2S and a molecular weight of 421.48 g/mol. Its IUPAC name is (2R,5Z)-5-benzylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine.

Molecular Properties

Compound Name(2R,5Z)-5-benzylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
PubChem CID162416578
Molecular FormulaC22H22F3NO2S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name(2R,5Z)-5-benzylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
SMILESCC[C@@H]1C(C)=C(c2ccccc2)/C(=C/c2ccccc2)CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H22F3NO2S/c1-3-20-16(2)21(18-12-8-5-9-13-18)19(14-17-10-6-4-7-11-17)15-26(20)29(27,28)22(23,24)25/h4-14,20H,3,15H2,1-2H3/b19-14+/t20-/m1/s1
InChIKeyQVNZOLUHTWYICZ-IAERKFLBSA-N
XLogP5.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,5Z)-5-benzylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
The IUPAC name of (2R,5Z)-5-benzylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine (CID 162416578) is (2R,5Z)-5-benzylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine.
What is the SMILES notation for (2R,5Z)-5-benzylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
The canonical SMILES for (2R,5Z)-5-benzylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine is CC[C@@H]1C(C)=C(c2ccccc2)/C(=C/c2ccccc2)CN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of (2R,5Z)-5-benzylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
The InChIKey is QVNZOLUHTWYICZ-IAERKFLBSA-N. The full InChI is InChI=1S/C22H22F3NO2S/c1-3-20-16(2)21(18-12-8-5-9-13-18)19(14-17-10-6-4-7-11-17)15-26(20)29(27,28)22(23,24)25/h4-14,20H,3,15H2,1-2H3/b19-14+/t20-/m1/s1.
What are the key properties of (2R,5Z)-5-benzylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
(2R,5Z)-5-benzylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine has a molecular weight of 421.48 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5Z)-5-benzylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine is sourced from PubChem (CID 162416578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).