5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine

C13H17F3N2O3S — CID 66975215

IUPAC5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)C[C@@H](Oc1ccc(C(F)(F)F)nc1)[C@H]1CCNC1
InChIInChI=1S/C13H17F3N2O3S/c1-22(19,20)8-11(9-4-5-17-6-9)21-10-2-3-12(18-7-10)13(14,15)16/h2-3,7,9,11,17H,4-6,8H2,1H3/t9-,11+/m0/s1
InChIKeyVMCVUASESPENOV-GXSJLCMTSA-N
MW338.35 g/mol
LogP1.50
Rot. Bonds5

About 5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine

5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine (PubChem CID 66975215) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine
PubChem CID66975215
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)C[C@@H](Oc1ccc(C(F)(F)F)nc1)[C@H]1CCNC1
InChIInChI=1S/C13H17F3N2O3S/c1-22(19,20)8-11(9-4-5-17-6-9)21-10-2-3-12(18-7-10)13(14,15)16/h2-3,7,9,11,17H,4-6,8H2,1H3/t9-,11+/m0/s1
InChIKeyVMCVUASESPENOV-GXSJLCMTSA-N
XLogP1.50
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine (CID 66975215) is 5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine is CS(=O)(=O)C[C@@H](Oc1ccc(C(F)(F)F)nc1)[C@H]1CCNC1.
What is the InChIKey of 5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine?
The InChIKey is VMCVUASESPENOV-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-22(19,20)8-11(9-4-5-17-6-9)21-10-2-3-12(18-7-10)13(14,15)16/h2-3,7,9,11,17H,4-6,8H2,1H3/t9-,11+/m0/s1.
What are the key properties of 5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine?
5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine has a molecular weight of 338.35 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 66975215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).