[3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-(4-oxo-1H-pyridin-3-yl)propanoate

C23H20F3NO3 — CID 91242031

IUPAC[3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-(4-oxo-1H-pyridin-3-yl)propanoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)Cc1c[nH]ccc1=O
InChIInChI=1S/C23H20F3NO3/c24-23(25,26)20-8-4-7-17(12-20)15-30-22(29)18(11-16-5-2-1-3-6-16)13-19-14-27-10-9-21(19)28/h1-10,12,14,18H,11,13,15H2,(H,27,28)
InChIKeySUHFKCXUIFXGFA-UHFFFAOYSA-N
MW415.41 g/mol
LogP4.54
Rot. Bonds7

About [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-(4-oxo-1H-pyridin-3-yl)propanoate

[3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-(4-oxo-1H-pyridin-3-yl)propanoate (PubChem CID 91242031) 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-(4-oxo-1H-pyridin-3-yl)propanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-(4-oxo-1H-pyridin-3-yl)propanoate
PubChem CID91242031
Molecular FormulaC23H20F3NO3
Molecular Weight415.41 g/mol
Exact Mass415.14
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-(4-oxo-1H-pyridin-3-yl)propanoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)Cc1c[nH]ccc1=O
InChIInChI=1S/C23H20F3NO3/c24-23(25,26)20-8-4-7-17(12-20)15-30-22(29)18(11-16-5-2-1-3-6-16)13-19-14-27-10-9-21(19)28/h1-10,12,14,18H,11,13,15H2,(H,27,28)
InChIKeySUHFKCXUIFXGFA-UHFFFAOYSA-N
XLogP4.54
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
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[3-(trifluoromethyl)phenyl]methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
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carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
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2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
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(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
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CID 116551173
2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-(4-oxo-1H-pyridin-3-yl)propanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-(4-oxo-1H-pyridin-3-yl)propanoate (CID 91242031) is [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-(4-oxo-1H-pyridin-3-yl)propanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-(4-oxo-1H-pyridin-3-yl)propanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-(4-oxo-1H-pyridin-3-yl)propanoate is O=C(OCc1cccc(C(F)(F)F)c1)C(Cc1ccccc1)Cc1c[nH]ccc1=O.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-(4-oxo-1H-pyridin-3-yl)propanoate?
The InChIKey is SUHFKCXUIFXGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3/c24-23(25,26)20-8-4-7-17(12-20)15-30-22(29)18(11-16-5-2-1-3-6-16)13-19-14-27-10-9-21(19)28/h1-10,12,14,18H,11,13,15H2,(H,27,28).
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-(4-oxo-1H-pyridin-3-yl)propanoate?
[3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-(4-oxo-1H-pyridin-3-yl)propanoate has a molecular weight of 415.41 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-(4-oxo-1H-pyridin-3-yl)propanoate is sourced from PubChem (CID 91242031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).