[3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate

C23H20F3NO3 — CID 68502522

IUPAC[3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)C(O)c1cccnc1
InChIInChI=1S/C23H20F3NO3/c24-23(25,26)19-10-4-8-17(12-19)15-30-22(29)20(13-16-6-2-1-3-7-16)21(28)18-9-5-11-27-14-18/h1-12,14,20-21,28H,13,15H2
InChIKeyBNWLVBQXKAZZQW-UHFFFAOYSA-N
MW415.41 g/mol
LogP4.74
Rot. Bonds7

About [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate

[3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate (PubChem CID 68502522) has the molecular formula C23H20F3NO3 and a molecular weight of 415.41 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate
PubChem CID68502522
Molecular FormulaC23H20F3NO3
Molecular Weight415.41 g/mol
Exact Mass415.14
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)C(O)c1cccnc1
InChIInChI=1S/C23H20F3NO3/c24-23(25,26)19-10-4-8-17(12-19)15-30-22(29)20(13-16-6-2-1-3-7-16)21(28)18-9-5-11-27-14-18/h1-12,14,20-21,28H,13,15H2
InChIKeyBNWLVBQXKAZZQW-UHFFFAOYSA-N
XLogP4.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate (CID 68502522) is [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate is O=C(OCc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)C(O)c1cccnc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate?
The InChIKey is BNWLVBQXKAZZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3/c24-23(25,26)19-10-4-8-17(12-19)15-30-22(29)20(13-16-6-2-1-3-7-16)21(28)18-9-5-11-27-14-18/h1-12,14,20-21,28H,13,15H2.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate?
[3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate has a molecular weight of 415.41 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 68502522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).