N-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide

C11H15F3N2O2S — CID 107769947

IUPACN-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(CS)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3N2O2S/c1-7(17)15-9(6-19)10(18)16-4-2-8(3-5-16)11(12,13)14/h2,9,19H,3-6H2,1H3,(H,15,17)
InChIKeySMWJRORTQAUOAB-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.14
Rot. Bonds3

About N-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide

N-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide (PubChem CID 107769947) has the molecular formula C11H15F3N2O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is N-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide
PubChem CID107769947
Molecular FormulaC11H15F3N2O2S
Molecular Weight296.31 g/mol
Exact Mass296.08
IUPAC NameN-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(CS)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3N2O2S/c1-7(17)15-9(6-19)10(18)16-4-2-8(3-5-16)11(12,13)14/h2,9,19H,3-6H2,1H3,(H,15,17)
InChIKeySMWJRORTQAUOAB-UHFFFAOYSA-N
XLogP1.14
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide?
The IUPAC name of N-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide (CID 107769947) is N-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide is CC(=O)NC(CS)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of N-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide?
The InChIKey is SMWJRORTQAUOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S/c1-7(17)15-9(6-19)10(18)16-4-2-8(3-5-16)11(12,13)14/h2,9,19H,3-6H2,1H3,(H,15,17).
What are the key properties of N-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide?
N-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide has a molecular weight of 296.31 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide is sourced from PubChem (CID 107769947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).