2-(3-fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

C22H15F4N3O2 — CID 135948913

IUPAC2-(3-fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(C(F)(F)F)nccc2nc(-c2cccc(F)c2O)n1CCc1ccccc1
InChIInChI=1S/C22H15F4N3O2/c23-15-8-4-7-14(18(15)30)20-28-16-9-11-27-19(22(24,25)26)17(16)21(31)29(20)12-10-13-5-2-1-3-6-13/h1-9,11,30H,10,12H2
InChIKeyWQBIPJWSMLPUBF-UHFFFAOYSA-N
MW429.37 g/mol
LogP4.56
Rot. Bonds4

About 2-(3-fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

2-(3-fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 135948913) has the molecular formula C22H15F4N3O2 and a molecular weight of 429.37 g/mol. Its IUPAC name is 2-(3-fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID135948913
Molecular FormulaC22H15F4N3O2
Molecular Weight429.37 g/mol
Exact Mass429.11
IUPAC Name2-(3-fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(C(F)(F)F)nccc2nc(-c2cccc(F)c2O)n1CCc1ccccc1
InChIInChI=1S/C22H15F4N3O2/c23-15-8-4-7-14(18(15)30)20-28-16-9-11-27-19(22(24,25)26)17(16)21(31)29(20)12-10-13-5-2-1-3-6-13/h1-9,11,30H,10,12H2
InChIKeyWQBIPJWSMLPUBF-UHFFFAOYSA-N
XLogP4.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-2h [PMID:19625189]
CID 135948915
2-(2-Hydroxy-phenyl)-3-phenethyl-5-trifluoromethyl-3H-pyrido[4,3-d]pyri-midin-4-one
CID 135749855
3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxypyridin-2-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948809
2-(3-Hydroxypyridin-2-yl)-3-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948820
3-(2-Cyclohexylethyl)-2-(3-hydroxypyridin-2-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948839
2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948850
M5I9BC1J6V
CID 135948916
2-(3-hydroxypyridin-2-yl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948925
3-[2-(2-Fluorophenyl)ethyl]-2-(3-hydroxypyridin-2-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948939
3-[2-(2-Fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135965932
5-Chloro-2-(2-hydroxy-phenyl)-3-phenethyl-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135966007
2-(2-Hydroxyphenyl)-5-methyl-3-(2-phenylethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948888

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (CID 135948913) is 2-(3-fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is O=c1c2c(C(F)(F)F)nccc2nc(-c2cccc(F)c2O)n1CCc1ccccc1.
What is the InChIKey of 2-(3-fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is WQBIPJWSMLPUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O2/c23-15-8-4-7-14(18(15)30)20-28-16-9-11-27-19(22(24,25)26)17(16)21(31)29(20)12-10-13-5-2-1-3-6-13/h1-9,11,30H,10,12H2.
What are the key properties of 2-(3-fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
2-(3-fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 429.37 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135948913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).