5-(3-ethoxypiperidin-1-yl)sulfonyl-2-(trifluoromethyl)pyridine

C13H17F3N2O3S — CID 75476523

IUPAC5-(3-ethoxypiperidin-1-yl)sulfonyl-2-(trifluoromethyl)pyridine
SMILESCCOC1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C13H17F3N2O3S/c1-2-21-10-4-3-7-18(9-10)22(19,20)11-5-6-12(17-8-11)13(14,15)16/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyNGBHXEOUTZBQJL-UHFFFAOYSA-N
MW338.35 g/mol
LogP2.29
Rot. Bonds4

About 5-(3-ethoxypiperidin-1-yl)sulfonyl-2-(trifluoromethyl)pyridine

5-(3-ethoxypiperidin-1-yl)sulfonyl-2-(trifluoromethyl)pyridine (PubChem CID 75476523) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 5-(3-ethoxypiperidin-1-yl)sulfonyl-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-(3-ethoxypiperidin-1-yl)sulfonyl-2-(trifluoromethyl)pyridine
PubChem CID75476523
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name5-(3-ethoxypiperidin-1-yl)sulfonyl-2-(trifluoromethyl)pyridine
SMILESCCOC1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C13H17F3N2O3S/c1-2-21-10-4-3-7-18(9-10)22(19,20)11-5-6-12(17-8-11)13(14,15)16/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyNGBHXEOUTZBQJL-UHFFFAOYSA-N
XLogP2.29
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxypiperidin-1-yl)sulfonyl-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-(3-ethoxypiperidin-1-yl)sulfonyl-2-(trifluoromethyl)pyridine (CID 75476523) is 5-(3-ethoxypiperidin-1-yl)sulfonyl-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-(3-ethoxypiperidin-1-yl)sulfonyl-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-(3-ethoxypiperidin-1-yl)sulfonyl-2-(trifluoromethyl)pyridine is CCOC1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C1.
What is the InChIKey of 5-(3-ethoxypiperidin-1-yl)sulfonyl-2-(trifluoromethyl)pyridine?
The InChIKey is NGBHXEOUTZBQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-2-21-10-4-3-7-18(9-10)22(19,20)11-5-6-12(17-8-11)13(14,15)16/h5-6,8,10H,2-4,7,9H2,1H3.
What are the key properties of 5-(3-ethoxypiperidin-1-yl)sulfonyl-2-(trifluoromethyl)pyridine?
5-(3-ethoxypiperidin-1-yl)sulfonyl-2-(trifluoromethyl)pyridine has a molecular weight of 338.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxypiperidin-1-yl)sulfonyl-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 75476523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).