2-tert-butylsulfanyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]acetamide

C13H17F3N2O2S — CID 71971516

IUPAC2-tert-butylsulfanyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]acetamide
SMILESCC(C)(C)SCC(=O)Nc1cccn(CC(F)(F)F)c1=O
InChIInChI=1S/C13H17F3N2O2S/c1-12(2,3)21-7-10(19)17-9-5-4-6-18(11(9)20)8-13(14,15)16/h4-6H,7-8H2,1-3H3,(H,17,19)
InChIKeyQQQNGOGOMMNHTF-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.88
Rot. Bonds4

About 2-tert-butylsulfanyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]acetamide

2-tert-butylsulfanyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]acetamide (PubChem CID 71971516) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]acetamide
PubChem CID71971516
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name2-tert-butylsulfanyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]acetamide
SMILESCC(C)(C)SCC(=O)Nc1cccn(CC(F)(F)F)c1=O
InChIInChI=1S/C13H17F3N2O2S/c1-12(2,3)21-7-10(19)17-9-5-4-6-18(11(9)20)8-13(14,15)16/h4-6H,7-8H2,1-3H3,(H,17,19)
InChIKeyQQQNGOGOMMNHTF-UHFFFAOYSA-N
XLogP2.88
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]acetamide (CID 71971516) is 2-tert-butylsulfanyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]acetamide is CC(C)(C)SCC(=O)Nc1cccn(CC(F)(F)F)c1=O.
What is the InChIKey of 2-tert-butylsulfanyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]acetamide?
The InChIKey is QQQNGOGOMMNHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-12(2,3)21-7-10(19)17-9-5-4-6-18(11(9)20)8-13(14,15)16/h4-6H,7-8H2,1-3H3,(H,17,19).
What are the key properties of 2-tert-butylsulfanyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]acetamide?
2-tert-butylsulfanyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]acetamide has a molecular weight of 322.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 71971516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).