N-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-(1-hydroxypyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide

C21H17F4N2O2S+ — CID 118534006

IUPACN-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-(1-hydroxypyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide
SMILESO=C(Nc1cc(CF)cc(C(F)(F)F)c1)C(Sc1cccc[n+]1O)c1ccccc1
InChIInChI=1S/C21H16F4N2O2S/c22-13-14-10-16(21(23,24)25)12-17(11-14)26-20(28)19(15-6-2-1-3-7-15)30-18-8-4-5-9-27(18)29/h1-12,19H,13H2,(H-,26,28,29)/p+1
InChIKeyGOSQOSPBZDZITQ-UHFFFAOYSA-O
MW437.44 g/mol
LogP5.17
Rot. Bonds6

About N-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-(1-hydroxypyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide

N-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-(1-hydroxypyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide (PubChem CID 118534006) has the molecular formula C21H17F4N2O2S+ and a molecular weight of 437.44 g/mol. Its IUPAC name is N-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-(1-hydroxypyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-(1-hydroxypyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide
PubChem CID118534006
Molecular FormulaC21H17F4N2O2S+
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC NameN-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-(1-hydroxypyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide
SMILESO=C(Nc1cc(CF)cc(C(F)(F)F)c1)C(Sc1cccc[n+]1O)c1ccccc1
InChIInChI=1S/C21H16F4N2O2S/c22-13-14-10-16(21(23,24)25)12-17(11-14)26-20(28)19(15-6-2-1-3-7-15)30-18-8-4-5-9-27(18)29/h1-12,19H,13H2,(H-,26,28,29)/p+1
InChIKeyGOSQOSPBZDZITQ-UHFFFAOYSA-O
XLogP5.17
TPSA53.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18906044
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46677017
2-[(1S)-2-oxo-1-phenyl-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylacetate
CID 6987287
N-(3,5-difluorophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 17271870
2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide
CID 170288135
(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2340372
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8010932
(2S)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40815325
4-methyl-N-[3-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 18907196
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide
CID 41082155
N,2-diphenyl-2-phenylsulfanylacetamide
CID 2885898
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034

Frequently Asked Questions

What is the IUPAC name of N-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-(1-hydroxypyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide?
The IUPAC name of N-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-(1-hydroxypyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide (CID 118534006) is N-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-(1-hydroxypyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide.
What is the SMILES notation for N-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-(1-hydroxypyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide?
The canonical SMILES for N-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-(1-hydroxypyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide is O=C(Nc1cc(CF)cc(C(F)(F)F)c1)C(Sc1cccc[n+]1O)c1ccccc1.
What is the InChIKey of N-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-(1-hydroxypyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide?
The InChIKey is GOSQOSPBZDZITQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16F4N2O2S/c22-13-14-10-16(21(23,24)25)12-17(11-14)26-20(28)19(15-6-2-1-3-7-15)30-18-8-4-5-9-27(18)29/h1-12,19H,13H2,(H-,26,28,29)/p+1.
What are the key properties of N-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-(1-hydroxypyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide?
N-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-(1-hydroxypyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide has a molecular weight of 437.44 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-(1-hydroxypyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide is sourced from PubChem (CID 118534006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).