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

C24H34F3NO2S — CID 166446322

IUPAC(2R)-2-ethyl-3-methyl-5-nonan-5-ylidene-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
SMILESCCCCC(CCCC)=C1CN(S(=O)(=O)C(F)(F)F)[C@H](CC)C(C)=C1c1ccccc1
InChIInChI=1S/C24H34F3NO2S/c1-5-8-13-19(14-9-6-2)21-17-28(31(29,30)24(25,26)27)22(7-3)18(4)23(21)20-15-11-10-12-16-20/h10-12,15-16,22H,5-9,13-14,17H2,1-4H3/t22-/m1/s1
InChIKeyVCTZSRBEJSUZPT-JOCHJYFZSA-N
MW457.60 g/mol
LogP7.08
Rot. Bonds9

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

(2R)-2-ethyl-3-methyl-5-nonan-5-ylidene-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine (PubChem CID 166446322) has the molecular formula C24H34F3NO2S and a molecular weight of 457.60 g/mol. Its IUPAC name is (2R)-2-ethyl-3-methyl-5-nonan-5-ylidene-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine.

Molecular Properties

Compound Name(2R)-2-ethyl-3-methyl-5-nonan-5-ylidene-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
PubChem CID166446322
Molecular FormulaC24H34F3NO2S
Molecular Weight457.60 g/mol
Exact Mass457.23
IUPAC Name(2R)-2-ethyl-3-methyl-5-nonan-5-ylidene-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
SMILESCCCCC(CCCC)=C1CN(S(=O)(=O)C(F)(F)F)[C@H](CC)C(C)=C1c1ccccc1
InChIInChI=1S/C24H34F3NO2S/c1-5-8-13-19(14-9-6-2)21-17-28(31(29,30)24(25,26)27)22(7-3)18(4)23(21)20-15-11-10-12-16-20/h10-12,15-16,22H,5-9,13-14,17H2,1-4H3/t22-/m1/s1
InChIKeyVCTZSRBEJSUZPT-JOCHJYFZSA-N
XLogP7.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-3-methyl-5-nonan-5-ylidene-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
The IUPAC name of (2R)-2-ethyl-3-methyl-5-nonan-5-ylidene-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine (CID 166446322) is (2R)-2-ethyl-3-methyl-5-nonan-5-ylidene-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine.
What is the SMILES notation for (2R)-2-ethyl-3-methyl-5-nonan-5-ylidene-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
The canonical SMILES for (2R)-2-ethyl-3-methyl-5-nonan-5-ylidene-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine is CCCCC(CCCC)=C1CN(S(=O)(=O)C(F)(F)F)[C@H](CC)C(C)=C1c1ccccc1.
What is the InChIKey of (2R)-2-ethyl-3-methyl-5-nonan-5-ylidene-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
The InChIKey is VCTZSRBEJSUZPT-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H34F3NO2S/c1-5-8-13-19(14-9-6-2)21-17-28(31(29,30)24(25,26)27)22(7-3)18(4)23(21)20-15-11-10-12-16-20/h10-12,15-16,22H,5-9,13-14,17H2,1-4H3/t22-/m1/s1.
What are the key properties of (2R)-2-ethyl-3-methyl-5-nonan-5-ylidene-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
(2R)-2-ethyl-3-methyl-5-nonan-5-ylidene-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine has a molecular weight of 457.60 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-3-methyl-5-nonan-5-ylidene-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine is sourced from PubChem (CID 166446322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).