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

C22H28F3N3O4S — CID 174556965

IUPAC2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
SMILESCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(N(C)S(=O)O)c(C)c1
InChIInChI=1S/C22H28F3N3O4S/c1-5-6-11-32-21-17(8-10-19(27-21)22(23,24)25)13-26-20(29)15(3)16-7-9-18(14(2)12-16)28(4)33(30)31/h7-10,12,15H,5-6,11,13H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyGVKGTZHKIOMBRF-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.58
Rot. Bonds10

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

2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine (PubChem CID 174556965) has the molecular formula C22H28F3N3O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
PubChem CID174556965
Molecular FormulaC22H28F3N3O4S
Molecular Weight487.54 g/mol
Exact Mass487.18
IUPAC Name2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
SMILESCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(N(C)S(=O)O)c(C)c1
InChIInChI=1S/C22H28F3N3O4S/c1-5-6-11-32-21-17(8-10-19(27-21)22(23,24)25)13-26-20(29)15(3)16-7-9-18(14(2)12-16)28(4)33(30)31/h7-10,12,15H,5-6,11,13H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyGVKGTZHKIOMBRF-UHFFFAOYSA-N
XLogP4.58
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine
CID 174571815
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
2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 86679945
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
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
2-cyclopentyloxy-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-4-methyl-6-(trifluoromethyl)pyridine
CID 174571778
2-(3H-benzimidazol-5-yl)-N-[(2-butoxy-6-tert-butyl-3-pyridinyl)methyl]propanamide
CID 25220954
3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine
CID 174571799
3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-[(4-butylphenyl)methoxy]-6-(trifluoromethyl)pyridine
CID 174556895

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine (CID 174556965) is 2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine is CCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(N(C)S(=O)O)c(C)c1.
What is the InChIKey of 2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine?
The InChIKey is GVKGTZHKIOMBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O4S/c1-5-6-11-32-21-17(8-10-19(27-21)22(23,24)25)13-26-20(29)15(3)16-7-9-18(14(2)12-16)28(4)33(30)31/h7-10,12,15H,5-6,11,13H2,1-4H3,(H,26,29)(H,30,31).
What are the key properties of 2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine?
2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine has a molecular weight of 487.54 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 174556965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).