ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate

C18H18F3NO3 — CID 86593248

IUPACethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccncc1
InChIInChI=1S/C18H18F3NO3/c1-2-25-17(24)15(16(23)13-7-9-22-10-8-13)11-12-3-5-14(6-4-12)18(19,20)21/h3-10,15-16,23H,2,11H2,1H3
InChIKeyLEZJWVDPZBAANJ-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.56
Rot. Bonds6

About ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate

ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate (PubChem CID 86593248) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
PubChem CID86593248
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Nameethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccncc1
InChIInChI=1S/C18H18F3NO3/c1-2-25-17(24)15(16(23)13-7-9-22-10-8-13)11-12-3-5-14(6-4-12)18(19,20)21/h3-10,15-16,23H,2,11H2,1H3
InChIKeyLEZJWVDPZBAANJ-UHFFFAOYSA-N
XLogP3.56
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 22261474
ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
CID 86593244
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 83194781
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
[3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate
CID 68502522
ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate
CID 22261567
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
1,5-bis(4-methylphenyl)-2,4-dipyridin-4-ylpentan-3-one
CID 150059098
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
The IUPAC name of ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate (CID 86593248) is ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
The canonical SMILES for ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate is CCOC(=O)C(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccncc1.
What is the InChIKey of ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
The InChIKey is LEZJWVDPZBAANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-2-25-17(24)15(16(23)13-7-9-22-10-8-13)11-12-3-5-14(6-4-12)18(19,20)21/h3-10,15-16,23H,2,11H2,1H3.
What are the key properties of ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate?
ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate has a molecular weight of 353.34 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate is sourced from PubChem (CID 86593248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).