2,2-dimethyl-N-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]propanamide

C14H19F3N2O2S — CID 91031568

IUPAC2,2-dimethyl-N-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]propanamide
SMILESCC(C)(C)C(=O)NS(C)(=O)=CCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H19F3N2O2S/c1-13(2,3)12(20)19-22(4,21)8-7-10-5-6-11(18-9-10)14(15,16)17/h5-6,8-9H,7H2,1-4H3,(H,19,20,21)
InChIKeyOWAMDDLLNZJTEA-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.44
Rot. Bonds3

About 2,2-dimethyl-N-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]propanamide

2,2-dimethyl-N-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]propanamide (PubChem CID 91031568) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 2,2-dimethyl-N-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]propanamide
PubChem CID91031568
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Name2,2-dimethyl-N-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]propanamide
SMILESCC(C)(C)C(=O)NS(C)(=O)=CCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H19F3N2O2S/c1-13(2,3)12(20)19-22(4,21)8-7-10-5-6-11(18-9-10)14(15,16)17/h5-6,8-9H,7H2,1-4H3,(H,19,20,21)
InChIKeyOWAMDDLLNZJTEA-UHFFFAOYSA-N
XLogP2.44
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-(amino-methyl-oxo-λ6-sulfanylidene)ethyl]-2-(trifluoromethyl)pyridine
CID 90993979
2,2,2-trifluoro-N-[methyl-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ6-sulfanylidene]acetamide
CID 162545733
2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 51695709
formic acid;N-methylsulfonyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]benzamide
CID 162183352
2,2-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 162738078
tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate
CID 137356809
5-(fluoromethyl)-2-(trifluoromethyl)pyridine
CID 177038549
[2-(6-fluoro-3-pyridinyl)ethylidene-methyl-oxo-λ6-sulfanyl]cyanamide
CID 123199921
2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde
CID 58259308
5-propyl-2-(trifluoromethyl)pyridine
CID 23544356
2-bromo-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 114329026
(2R)-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 122703513

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]propanamide (CID 91031568) is 2,2-dimethyl-N-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]propanamide is CC(C)(C)C(=O)NS(C)(=O)=CCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2,2-dimethyl-N-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]propanamide?
The InChIKey is OWAMDDLLNZJTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-13(2,3)12(20)19-22(4,21)8-7-10-5-6-11(18-9-10)14(15,16)17/h5-6,8-9H,7H2,1-4H3,(H,19,20,21).
What are the key properties of 2,2-dimethyl-N-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]propanamide?
2,2-dimethyl-N-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]propanamide has a molecular weight of 336.38 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]propanamide is sourced from PubChem (CID 91031568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).