ethyl (2S)-3,3-difluoro-2-hydroxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate

C17H17F5N2O4 — CID 146232868

IUPACethyl (2S)-3,3-difluoro-2-hydroxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](O)C(F)(F)c1ccccc1OCc1ccnn1CC(F)(F)F
InChIInChI=1S/C17H17F5N2O4/c1-2-27-15(26)14(25)17(21,22)12-5-3-4-6-13(12)28-9-11-7-8-23-24(11)10-16(18,19)20/h3-8,14,25H,2,9-10H2,1H3/t14-/m0/s1
InChIKeyHDENTBTUAAEHIT-AWEZNQCLSA-N
MW408.32 g/mol
LogP3.04
Rot. Bonds8

About ethyl (2S)-3,3-difluoro-2-hydroxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate

ethyl (2S)-3,3-difluoro-2-hydroxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate (PubChem CID 146232868) has the molecular formula C17H17F5N2O4 and a molecular weight of 408.32 g/mol. Its IUPAC name is ethyl (2S)-3,3-difluoro-2-hydroxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3-difluoro-2-hydroxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate
PubChem CID146232868
Molecular FormulaC17H17F5N2O4
Molecular Weight408.32 g/mol
Exact Mass408.11
IUPAC Nameethyl (2S)-3,3-difluoro-2-hydroxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](O)C(F)(F)c1ccccc1OCc1ccnn1CC(F)(F)F
InChIInChI=1S/C17H17F5N2O4/c1-2-27-15(26)14(25)17(21,22)12-5-3-4-6-13(12)28-9-11-7-8-23-24(11)10-16(18,19)20/h3-8,14,25H,2,9-10H2,1H3/t14-/m0/s1
InChIKeyHDENTBTUAAEHIT-AWEZNQCLSA-N
XLogP3.04
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3,3-difluoro-2-hydroxypropanoate
CID 153447745
1-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]ethanone
CID 138664353
ethyl (2S)-2-[5-bromo-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate
CID 146232778
5-(ethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 122170871
methyl 3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3-fluoro-2-hydroxypropanoate
CID 153447739
ethyl 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate
CID 146232875
ethyl (2S)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3,3-difluoro-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate
CID 146232775
ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
CID 171866347
(3S)-3-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-4,4-difluoro-4-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]butan-2-one
CID 158338136
methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
CID 158658547
ethyl 2-[2-(trifluoromethyl)phenoxy]butanoate
CID 64661650
2-methyl-3-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylcarbamoyl]benzoic acid
CID 154846434

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3-difluoro-2-hydroxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl (2S)-3,3-difluoro-2-hydroxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate (CID 146232868) is ethyl (2S)-3,3-difluoro-2-hydroxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-3,3-difluoro-2-hydroxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-3,3-difluoro-2-hydroxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate is CCOC(=O)[C@H](O)C(F)(F)c1ccccc1OCc1ccnn1CC(F)(F)F.
What is the InChIKey of ethyl (2S)-3,3-difluoro-2-hydroxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate?
The InChIKey is HDENTBTUAAEHIT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17F5N2O4/c1-2-27-15(26)14(25)17(21,22)12-5-3-4-6-13(12)28-9-11-7-8-23-24(11)10-16(18,19)20/h3-8,14,25H,2,9-10H2,1H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-3,3-difluoro-2-hydroxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate?
ethyl (2S)-3,3-difluoro-2-hydroxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate has a molecular weight of 408.32 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3-difluoro-2-hydroxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 146232868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).