3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine

C26H34F4N3O4S- — CID 174571711

IUPAC3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine
SMILESCCCCC(CCCC)Oc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(N(C)S(=O)[O-])c(F)c1
InChIInChI=1S/C26H35F4N3O4S/c1-5-7-9-20(10-8-6-2)37-25-19(12-14-23(32-25)26(28,29)30)16-31-24(34)17(3)18-11-13-22(21(27)15-18)33(4)38(35)36/h11-15,17,20H,5-10,16H2,1-4H3,(H,31,34)(H,35,36)/p-1
InChIKeyYBHWZQONYNRDCR-UHFFFAOYSA-M
MW560.63 g/mol
LogP6.02
Rot. Bonds14

About 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine

3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine (PubChem CID 174571711) has the molecular formula C26H34F4N3O4S- and a molecular weight of 560.63 g/mol. Its IUPAC name is 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine
PubChem CID174571711
Molecular FormulaC26H34F4N3O4S-
Molecular Weight560.63 g/mol
Exact Mass560.22
IUPAC Name3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine
SMILESCCCCC(CCCC)Oc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(N(C)S(=O)[O-])c(F)c1
InChIInChI=1S/C26H35F4N3O4S/c1-5-7-9-20(10-8-6-2)37-25-19(12-14-23(32-25)26(28,29)30)16-31-24(34)17(3)18-11-13-22(21(27)15-18)33(4)38(35)36/h11-15,17,20H,5-10,16H2,1-4H3,(H,31,34)(H,35,36)/p-1
InChIKeyYBHWZQONYNRDCR-UHFFFAOYSA-M
XLogP6.02
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine
CID 174571799
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-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174556950
2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174556925
2-butoxy-3-[[2-[3-methyl-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174556965
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-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-propan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89454819
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
2-[4-(aminomethyl)-3-methoxyphenyl]-N-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 86679945
[2-nonan-5-yloxy-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 58873485

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine?
The IUPAC name of 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine (CID 174571711) is 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine?
The canonical SMILES for 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine is CCCCC(CCCC)Oc1nc(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(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine?
The InChIKey is YBHWZQONYNRDCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H35F4N3O4S/c1-5-7-9-20(10-8-6-2)37-25-19(12-14-23(32-25)26(28,29)30)16-31-24(34)17(3)18-11-13-22(21(27)15-18)33(4)38(35)36/h11-15,17,20H,5-10,16H2,1-4H3,(H,31,34)(H,35,36)/p-1.
What are the key properties of 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine?
3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine has a molecular weight of 560.63 g/mol, XLogP of 6.02, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 174571711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).