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

C19H18F5NO3S — CID 90118110

IUPACethyl 3-[3,5-difluoro-4-[[2-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2cccnc2SCC(F)(F)F)c(F)c1
InChIInChI=1S/C19H18F5NO3S/c1-2-27-16(26)6-5-12-8-14(20)17(15(21)9-12)28-10-13-4-3-7-25-18(13)29-11-19(22,23)24/h3-4,7-9H,2,5-6,10-11H2,1H3
InChIKeyLJXBVCLDXCQBBF-UHFFFAOYSA-N
MW435.41 g/mol
LogP5.09
Rot. Bonds9

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

ethyl 3-[3,5-difluoro-4-[[2-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate (PubChem CID 90118110) has the molecular formula C19H18F5NO3S and a molecular weight of 435.41 g/mol. Its IUPAC name is ethyl 3-[3,5-difluoro-4-[[2-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3,5-difluoro-4-[[2-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate
PubChem CID90118110
Molecular FormulaC19H18F5NO3S
Molecular Weight435.41 g/mol
Exact Mass435.09
IUPAC Nameethyl 3-[3,5-difluoro-4-[[2-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2cccnc2SCC(F)(F)F)c(F)c1
InChIInChI=1S/C19H18F5NO3S/c1-2-27-16(26)6-5-12-8-14(20)17(15(21)9-12)28-10-13-4-3-7-25-18(13)29-11-19(22,23)24/h3-4,7-9H,2,5-6,10-11H2,1H3
InChIKeyLJXBVCLDXCQBBF-UHFFFAOYSA-N
XLogP5.09
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-difluoro-4-[[2-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[3,5-difluoro-4-[[2-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate (CID 90118110) is ethyl 3-[3,5-difluoro-4-[[2-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3,5-difluoro-4-[[2-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3,5-difluoro-4-[[2-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate is CCOC(=O)CCc1cc(F)c(OCc2cccnc2SCC(F)(F)F)c(F)c1.
What is the InChIKey of ethyl 3-[3,5-difluoro-4-[[2-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate?
The InChIKey is LJXBVCLDXCQBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5NO3S/c1-2-27-16(26)6-5-12-8-14(20)17(15(21)9-12)28-10-13-4-3-7-25-18(13)29-11-19(22,23)24/h3-4,7-9H,2,5-6,10-11H2,1H3.
What are the key properties of ethyl 3-[3,5-difluoro-4-[[2-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate?
ethyl 3-[3,5-difluoro-4-[[2-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate has a molecular weight of 435.41 g/mol, XLogP of 5.09, 9 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-(2,2,2-trifluoroethylsulfanyl)-3-pyridinyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 90118110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).