[3-(trifluoromethyl)phenyl]methyl (2R,3S)-2-(2,4-difluorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate

C22H16F5NO3 — CID 59539987

IUPAC[3-(trifluoromethyl)phenyl]methyl (2R,3S)-2-(2,4-difluorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)[C@H](c1ccc(F)cc1F)[C@H](O)c1cccnc1
InChIInChI=1S/C22H16F5NO3/c23-16-6-7-17(18(24)10-16)19(20(29)14-4-2-8-28-11-14)21(30)31-12-13-3-1-5-15(9-13)22(25,26)27/h1-11,19-20,29H,12H2/t19-,20-/m1/s1
InChIKeyIFMRMYXDGYYELM-WOJBJXKFSA-N
MW437.36 g/mol
LogP4.94
Rot. Bonds6

About [3-(trifluoromethyl)phenyl]methyl (2R,3S)-2-(2,4-difluorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate

[3-(trifluoromethyl)phenyl]methyl (2R,3S)-2-(2,4-difluorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate (PubChem CID 59539987) has the molecular formula C22H16F5NO3 and a molecular weight of 437.36 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl (2R,3S)-2-(2,4-difluorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl (2R,3S)-2-(2,4-difluorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate
PubChem CID59539987
Molecular FormulaC22H16F5NO3
Molecular Weight437.36 g/mol
Exact Mass437.11
IUPAC Name[3-(trifluoromethyl)phenyl]methyl (2R,3S)-2-(2,4-difluorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)[C@H](c1ccc(F)cc1F)[C@H](O)c1cccnc1
InChIInChI=1S/C22H16F5NO3/c23-16-6-7-17(18(24)10-16)19(20(29)14-4-2-8-28-11-14)21(30)31-12-13-3-1-5-15(9-13)22(25,26)27/h1-11,19-20,29H,12H2/t19-,20-/m1/s1
InChIKeyIFMRMYXDGYYELM-WOJBJXKFSA-N
XLogP4.94
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate
CID 68502522
acetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate
CID 143158198
[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate
CID 11560641
3-amino-1-pyridin-3-yl-2-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 65190750
[3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate
CID 68512962
(1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 58802590
2-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 62791242
(R)-pyridin-3-yl-[3-(trifluoromethyl)phenyl]methanamine
CID 28502674
3-amino-1-(2,5-difluorophenyl)-2-pyridin-3-ylpropan-1-ol
CID 80523241
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 105086241
[3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 23276632

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl (2R,3S)-2-(2,4-difluorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl (2R,3S)-2-(2,4-difluorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate (CID 59539987) is [3-(trifluoromethyl)phenyl]methyl (2R,3S)-2-(2,4-difluorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl (2R,3S)-2-(2,4-difluorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl (2R,3S)-2-(2,4-difluorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate is O=C(OCc1cccc(C(F)(F)F)c1)[C@H](c1ccc(F)cc1F)[C@H](O)c1cccnc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl (2R,3S)-2-(2,4-difluorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate?
The InChIKey is IFMRMYXDGYYELM-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H16F5NO3/c23-16-6-7-17(18(24)10-16)19(20(29)14-4-2-8-28-11-14)21(30)31-12-13-3-1-5-15(9-13)22(25,26)27/h1-11,19-20,29H,12H2/t19-,20-/m1/s1.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl (2R,3S)-2-(2,4-difluorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate?
[3-(trifluoromethyl)phenyl]methyl (2R,3S)-2-(2,4-difluorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate has a molecular weight of 437.36 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl (2R,3S)-2-(2,4-difluorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 59539987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).