5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one

C15H14F4N2OS — CID 172614396

IUPAC5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one
SMILESCc1ccc(C(NSc2cc(=O)n(C)cc2F)C(F)(F)F)cc1
InChIInChI=1S/C15H14F4N2OS/c1-9-3-5-10(6-4-9)14(15(17,18)19)20-23-12-7-13(22)21(2)8-11(12)16/h3-8,14,20H,1-2H3
InChIKeyZHPTZZSMOHSVDS-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.73
Rot. Bonds4

About 5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one

5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one (PubChem CID 172614396) has the molecular formula C15H14F4N2OS and a molecular weight of 346.35 g/mol. Its IUPAC name is 5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one.

Molecular Properties

Compound Name5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one
PubChem CID172614396
Molecular FormulaC15H14F4N2OS
Molecular Weight346.35 g/mol
Exact Mass346.08
IUPAC Name5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one
SMILESCc1ccc(C(NSc2cc(=O)n(C)cc2F)C(F)(F)F)cc1
InChIInChI=1S/C15H14F4N2OS/c1-9-3-5-10(6-4-9)14(15(17,18)19)20-23-12-7-13(22)21(2)8-11(12)16/h3-8,14,20H,1-2H3
InChIKeyZHPTZZSMOHSVDS-UHFFFAOYSA-N
XLogP3.73
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridazin-3-one
CID 172614506
(5-fluoro-1-methyl-2-oxo-4-pyridinyl) thiohypochlorite
CID 172614500
(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine
CID 168898703
2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]propane-2-sulfinamide
CID 102258355
(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]propane-2-sulfinamide
CID 161379144
4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide
CID 102397854
4-bromo-5-fluoro-1-methylpyridin-2-one
CID 59635671
2,2,2-trifluoro-N-[(1R)-1-(4-methylphenyl)ethyl]-1-phenylethanamine
CID 81348788
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 118940444
5-fluoro-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]pyridine-3-sulfonamide
CID 175581103
ethane;2,2,2-trifluoro-1-[7-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 168898169
N-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]acetamide
CID 129412239

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one?
The IUPAC name of 5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one (CID 172614396) is 5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one.
What is the SMILES notation for 5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one?
The canonical SMILES for 5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one is Cc1ccc(C(NSc2cc(=O)n(C)cc2F)C(F)(F)F)cc1.
What is the InChIKey of 5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one?
The InChIKey is ZHPTZZSMOHSVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N2OS/c1-9-3-5-10(6-4-9)14(15(17,18)19)20-23-12-7-13(22)21(2)8-11(12)16/h3-8,14,20H,1-2H3.
What are the key properties of 5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one?
5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one has a molecular weight of 346.35 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methyl-4-[[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]sulfanylpyridin-2-one is sourced from PubChem (CID 172614396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).