ethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate

C24H24F6N2O4S — CID 143966231

IUPACethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(OSC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)C2CC2)c1
InChIInChI=1S/C24H24F6N2O4S/c1-3-32(22(34)15-5-6-15)13-16-11-17(23(25,26)27)7-8-18(16)19-9-14(10-20(33)35-4-2)12-31-21(19)36-37-24(28,29)30/h7-9,11-12,15H,3-6,10,13H2,1-2H3
InChIKeyVZHPQWJHVJSLKA-UHFFFAOYSA-N
MW550.52 g/mol
LogP6.18
Rot. Bonds10

About ethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate

ethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate (PubChem CID 143966231) has the molecular formula C24H24F6N2O4S and a molecular weight of 550.52 g/mol. Its IUPAC name is ethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate
PubChem CID143966231
Molecular FormulaC24H24F6N2O4S
Molecular Weight550.52 g/mol
Exact Mass550.14
IUPAC Nameethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(OSC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)C2CC2)c1
InChIInChI=1S/C24H24F6N2O4S/c1-3-32(22(34)15-5-6-15)13-16-11-17(23(25,26)27)7-8-18(16)19-9-14(10-20(33)35-4-2)12-31-21(19)36-37-24(28,29)30/h7-9,11-12,15H,3-6,10,13H2,1-2H3
InChIKeyVZHPQWJHVJSLKA-UHFFFAOYSA-N
XLogP6.18
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate (CID 143966231) is ethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(OSC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)C2CC2)c1.
What is the InChIKey of ethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate?
The InChIKey is VZHPQWJHVJSLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N2O4S/c1-3-32(22(34)15-5-6-15)13-16-11-17(23(25,26)27)7-8-18(16)19-9-14(10-20(33)35-4-2)12-31-21(19)36-37-24(28,29)30/h7-9,11-12,15H,3-6,10,13H2,1-2H3.
What are the key properties of ethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate?
ethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate has a molecular weight of 550.52 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-(trifluoromethylsulfanyloxy)-3-pyridinyl]acetate is sourced from PubChem (CID 143966231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).