ethyl 3-[3,5-difluoro-4-[[2-(3,3,3-trifluoropropylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate

C20H20F5NO3S — CID 90118354

IUPACethyl 3-[3,5-difluoro-4-[[2-(3,3,3-trifluoropropylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2cccnc2SCCC(F)(F)F)c(F)c1
InChIInChI=1S/C20H20F5NO3S/c1-2-28-17(27)6-5-13-10-15(21)18(16(22)11-13)29-12-14-4-3-8-26-19(14)30-9-7-20(23,24)25/h3-4,8,10-11H,2,5-7,9,12H2,1H3
InChIKeyIJRNYEPRWVEGQP-UHFFFAOYSA-N
MW449.44 g/mol
LogP5.48
Rot. Bonds10

About ethyl 3-[3,5-difluoro-4-[[2-(3,3,3-trifluoropropylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate

ethyl 3-[3,5-difluoro-4-[[2-(3,3,3-trifluoropropylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate (PubChem CID 90118354) has the molecular formula C20H20F5NO3S and a molecular weight of 449.44 g/mol. Its IUPAC name is ethyl 3-[3,5-difluoro-4-[[2-(3,3,3-trifluoropropylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3,5-difluoro-4-[[2-(3,3,3-trifluoropropylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate
PubChem CID90118354
Molecular FormulaC20H20F5NO3S
Molecular Weight449.44 g/mol
Exact Mass449.11
IUPAC Nameethyl 3-[3,5-difluoro-4-[[2-(3,3,3-trifluoropropylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2cccnc2SCCC(F)(F)F)c(F)c1
InChIInChI=1S/C20H20F5NO3S/c1-2-28-17(27)6-5-13-10-15(21)18(16(22)11-13)29-12-14-4-3-8-26-19(14)30-9-7-20(23,24)25/h3-4,8,10-11H,2,5-7,9,12H2,1H3
InChIKeyIJRNYEPRWVEGQP-UHFFFAOYSA-N
XLogP5.48
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[3,5-difluoro-4-[[2-(3,3,3-trifluoropropylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate with MolForge

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Related Compounds

[2-(4-Methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2358127
(5-Acetyl-2-ethoxyphenyl)methyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2511304
2,6-dimethyl-3-[4-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]phenyl]-1H-pyridin-4-one
CID 44528656
1-(4-((4-Fluorobenzyl)oxy)phenyl)-2-(2-pyridinylsulfanyl)ethanone
CID 573314
4-[4-(2-Cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid
CID 121447075
4-[4-[2-(Cyclopropylmethoxy)-3-pyridinyl]-2-fluorophenyl]sulfanylbutanoic acid
CID 121447205
4-[4-(2-Cyclobutylsulfanyl-3-pyridinyl)-2-fluorophenoxy]butanoic acid
CID 121447322
Ethyl 2-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazol-4-yl]acetate
CID 2742531
Propan-2-yl 2-[2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-1,3-thiazol-4-yl]acetate
CID 2742532
US9938222, Example 69
CID 130386944
3-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 121447095
3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 121447369

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-difluoro-4-[[2-(3,3,3-trifluoropropylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[3,5-difluoro-4-[[2-(3,3,3-trifluoropropylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate (CID 90118354) is ethyl 3-[3,5-difluoro-4-[[2-(3,3,3-trifluoropropylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3,5-difluoro-4-[[2-(3,3,3-trifluoropropylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3,5-difluoro-4-[[2-(3,3,3-trifluoropropylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate is CCOC(=O)CCc1cc(F)c(OCc2cccnc2SCCC(F)(F)F)c(F)c1.
What is the InChIKey of ethyl 3-[3,5-difluoro-4-[[2-(3,3,3-trifluoropropylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate?
The InChIKey is IJRNYEPRWVEGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5NO3S/c1-2-28-17(27)6-5-13-10-15(21)18(16(22)11-13)29-12-14-4-3-8-26-19(14)30-9-7-20(23,24)25/h3-4,8,10-11H,2,5-7,9,12H2,1H3.
What are the key properties of ethyl 3-[3,5-difluoro-4-[[2-(3,3,3-trifluoropropylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate?
ethyl 3-[3,5-difluoro-4-[[2-(3,3,3-trifluoropropylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate has a molecular weight of 449.44 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,5-difluoro-4-[[2-(3,3,3-trifluoropropylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 90118354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).