3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine

C21H25F4N3O4S — CID 174571815

IUPAC3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine
SMILESCC(C)COc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(N(C)S(=O)O)c(F)c1
InChIInChI=1S/C21H25F4N3O4S/c1-12(2)11-32-20-15(6-8-18(27-20)21(23,24)25)10-26-19(29)13(3)14-5-7-17(16(22)9-14)28(4)33(30)31/h5-9,12-13H,10-11H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyIXTWKNOWNJREOG-UHFFFAOYSA-N
MW491.51 g/mol
LogP4.27
Rot. Bonds9

About 3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine

3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine (PubChem CID 174571815) has the molecular formula C21H25F4N3O4S and a molecular weight of 491.51 g/mol. Its IUPAC name is 3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine
PubChem CID174571815
Molecular FormulaC21H25F4N3O4S
Molecular Weight491.51 g/mol
Exact Mass491.15
IUPAC Name3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine
SMILESCC(C)COc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(N(C)S(=O)O)c(F)c1
InChIInChI=1S/C21H25F4N3O4S/c1-12(2)11-32-20-15(6-8-18(27-20)21(23,24)25)10-26-19(29)13(3)14-5-7-17(16(22)9-14)28(4)33(30)31/h5-9,12-13H,10-11H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyIXTWKNOWNJREOG-UHFFFAOYSA-N
XLogP4.27
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174556965
2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 175257437
2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174556950
4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane
CID 174571701
2-(2-cyclohexylethenyl)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174557094
3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine
CID 174571711
1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine
CID 174556997
3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine
CID 174571799
2-cyclopentyloxy-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-4-methyl-6-(trifluoromethyl)pyridine
CID 174571778
2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174556925
1-[2-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine
CID 174556930
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89454819

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine?
The IUPAC name of 3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine (CID 174571815) is 3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine?
The canonical SMILES for 3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine is CC(C)COc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(N(C)S(=O)O)c(F)c1.
What is the InChIKey of 3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine?
The InChIKey is IXTWKNOWNJREOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N3O4S/c1-12(2)11-32-20-15(6-8-18(27-20)21(23,24)25)10-26-19(29)13(3)14-5-7-17(16(22)9-14)28(4)33(30)31/h5-9,12-13H,10-11H2,1-4H3,(H,26,29)(H,30,31).
What are the key properties of 3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine?
3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine has a molecular weight of 491.51 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 174571815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).