(2S,4R)-2-ethoxy-4-phenyl-6-(trifluoromethyl)-1-[(S)-trifluoromethylsulfinyl]-3,4-dihydro-2H-pyridine

C15H15F6NO2S — CID 50916629

IUPAC(2S,4R)-2-ethoxy-4-phenyl-6-(trifluoromethyl)-1-[(S)-trifluoromethylsulfinyl]-3,4-dihydro-2H-pyridine
SMILESCCO[C@H]1C[C@@H](c2ccccc2)C=C(C(F)(F)F)N1[S@@](=O)C(F)(F)F
InChIInChI=1S/C15H15F6NO2S/c1-2-24-13-9-11(10-6-4-3-5-7-10)8-12(14(16,17)18)22(13)25(23)15(19,20)21/h3-8,11,13H,2,9H2,1H3/t11-,13-,25-/m0/s1
InChIKeyCXNRRLMTNLQUKL-YWXWOHLWSA-N
MW387.35 g/mol
LogP4.47
Rot. Bonds4

About (2S,4R)-2-ethoxy-4-phenyl-6-(trifluoromethyl)-1-[(S)-trifluoromethylsulfinyl]-3,4-dihydro-2H-pyridine

(2S,4R)-2-ethoxy-4-phenyl-6-(trifluoromethyl)-1-[(S)-trifluoromethylsulfinyl]-3,4-dihydro-2H-pyridine (PubChem CID 50916629) has the molecular formula C15H15F6NO2S and a molecular weight of 387.35 g/mol. Its IUPAC name is (2S,4R)-2-ethoxy-4-phenyl-6-(trifluoromethyl)-1-[(S)-trifluoromethylsulfinyl]-3,4-dihydro-2H-pyridine.

Molecular Properties

Compound Name(2S,4R)-2-ethoxy-4-phenyl-6-(trifluoromethyl)-1-[(S)-trifluoromethylsulfinyl]-3,4-dihydro-2H-pyridine
PubChem CID50916629
Molecular FormulaC15H15F6NO2S
Molecular Weight387.35 g/mol
Exact Mass387.07
IUPAC Name(2S,4R)-2-ethoxy-4-phenyl-6-(trifluoromethyl)-1-[(S)-trifluoromethylsulfinyl]-3,4-dihydro-2H-pyridine
SMILESCCO[C@H]1C[C@@H](c2ccccc2)C=C(C(F)(F)F)N1[S@@](=O)C(F)(F)F
InChIInChI=1S/C15H15F6NO2S/c1-2-24-13-9-11(10-6-4-3-5-7-10)8-12(14(16,17)18)22(13)25(23)15(19,20)21/h3-8,11,13H,2,9H2,1H3/t11-,13-,25-/m0/s1
InChIKeyCXNRRLMTNLQUKL-YWXWOHLWSA-N
XLogP4.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-ethoxy-4-phenyl-6-(trifluoromethyl)-1-[(S)-trifluoromethylsulfinyl]-3,4-dihydro-2H-pyridine?
The IUPAC name of (2S,4R)-2-ethoxy-4-phenyl-6-(trifluoromethyl)-1-[(S)-trifluoromethylsulfinyl]-3,4-dihydro-2H-pyridine (CID 50916629) is (2S,4R)-2-ethoxy-4-phenyl-6-(trifluoromethyl)-1-[(S)-trifluoromethylsulfinyl]-3,4-dihydro-2H-pyridine.
What is the SMILES notation for (2S,4R)-2-ethoxy-4-phenyl-6-(trifluoromethyl)-1-[(S)-trifluoromethylsulfinyl]-3,4-dihydro-2H-pyridine?
The canonical SMILES for (2S,4R)-2-ethoxy-4-phenyl-6-(trifluoromethyl)-1-[(S)-trifluoromethylsulfinyl]-3,4-dihydro-2H-pyridine is CCO[C@H]1C[C@@H](c2ccccc2)C=C(C(F)(F)F)N1[S@@](=O)C(F)(F)F.
What is the InChIKey of (2S,4R)-2-ethoxy-4-phenyl-6-(trifluoromethyl)-1-[(S)-trifluoromethylsulfinyl]-3,4-dihydro-2H-pyridine?
The InChIKey is CXNRRLMTNLQUKL-YWXWOHLWSA-N. The full InChI is InChI=1S/C15H15F6NO2S/c1-2-24-13-9-11(10-6-4-3-5-7-10)8-12(14(16,17)18)22(13)25(23)15(19,20)21/h3-8,11,13H,2,9H2,1H3/t11-,13-,25-/m0/s1.
What are the key properties of (2S,4R)-2-ethoxy-4-phenyl-6-(trifluoromethyl)-1-[(S)-trifluoromethylsulfinyl]-3,4-dihydro-2H-pyridine?
(2S,4R)-2-ethoxy-4-phenyl-6-(trifluoromethyl)-1-[(S)-trifluoromethylsulfinyl]-3,4-dihydro-2H-pyridine has a molecular weight of 387.35 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-ethoxy-4-phenyl-6-(trifluoromethyl)-1-[(S)-trifluoromethylsulfinyl]-3,4-dihydro-2H-pyridine is sourced from PubChem (CID 50916629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).