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

C25H34F4N4O3S — CID 174556950

IUPAC2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
SMILESCCCCN(CCCC)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(N(C)S(=O)O)c(F)c1
InChIInChI=1S/C25H34F4N4O3S/c1-5-7-13-33(14-8-6-2)23-19(10-12-22(31-23)25(27,28)29)16-30-24(34)17(3)18-9-11-21(20(26)15-18)32(4)37(35)36/h9-12,15,17H,5-8,13-14,16H2,1-4H3,(H,30,34)(H,35,36)
InChIKeyQTPCEGTZILQWQC-UHFFFAOYSA-N
MW546.63 g/mol
LogP5.64
Rot. Bonds13

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

2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine (PubChem CID 174556950) has the molecular formula C25H34F4N4O3S and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
PubChem CID174556950
Molecular FormulaC25H34F4N4O3S
Molecular Weight546.63 g/mol
Exact Mass546.23
IUPAC Name2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
SMILESCCCCN(CCCC)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(N(C)S(=O)O)c(F)c1
InChIInChI=1S/C25H34F4N4O3S/c1-5-7-13-33(14-8-6-2)23-19(10-12-22(31-23)25(27,28)29)16-30-24(34)17(3)18-9-11-21(20(26)15-18)32(4)37(35)36/h9-12,15,17H,5-8,13-14,16H2,1-4H3,(H,30,34)(H,35,36)
InChIKeyQTPCEGTZILQWQC-UHFFFAOYSA-N
XLogP5.64
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 55.64
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-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 175257437
3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine
CID 174571815
2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174556965
3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine
CID 174571711
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
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-(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-cyclopentyloxy-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-4-methyl-6-(trifluoromethyl)pyridine
CID 174571778
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-propyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 118707572

Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine (CID 174556950) is 2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine is CCCCN(CCCC)c1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(N(C)S(=O)O)c(F)c1.
What is the InChIKey of 2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine?
The InChIKey is QTPCEGTZILQWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F4N4O3S/c1-5-7-13-33(14-8-6-2)23-19(10-12-22(31-23)25(27,28)29)16-30-24(34)17(3)18-9-11-21(20(26)15-18)32(4)37(35)36/h9-12,15,17H,5-8,13-14,16H2,1-4H3,(H,30,34)(H,35,36).
What are the key properties of 2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine?
2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine has a molecular weight of 546.63 g/mol, XLogP of 5.64, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 174556950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).