3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-one

C15H15F3N4O3 — CID 122473320

IUPAC3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESO=C(N1CCC(O)(Cn2cnc3cnccc3c2=O)CC1)C(F)(F)F
InChIInChI=1S/C15H15F3N4O3/c16-15(17,18)13(24)21-5-2-14(25,3-6-21)8-22-9-20-11-7-19-4-1-10(11)12(22)23/h1,4,7,9,25H,2-3,5-6,8H2
InChIKeyTXBUXWJUYWHLAQ-UHFFFAOYSA-N
MW356.30 g/mol
LogP0.71
Rot. Bonds2

About 3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-one

3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 122473320) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID122473320
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESO=C(N1CCC(O)(Cn2cnc3cnccc3c2=O)CC1)C(F)(F)F
InChIInChI=1S/C15H15F3N4O3/c16-15(17,18)13(24)21-5-2-14(25,3-6-21)8-22-9-20-11-7-19-4-1-10(11)12(22)23/h1,4,7,9,25H,2-3,5-6,8H2
InChIKeyTXBUXWJUYWHLAQ-UHFFFAOYSA-N
XLogP0.71
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-one (CID 122473320) is 3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-one is O=C(N1CCC(O)(Cn2cnc3cnccc3c2=O)CC1)C(F)(F)F.
What is the InChIKey of 3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is TXBUXWJUYWHLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c16-15(17,18)13(24)21-5-2-14(25,3-6-21)8-22-9-20-11-7-19-4-1-10(11)12(22)23/h1,4,7,9,25H,2-3,5-6,8H2.
What are the key properties of 3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-one?
3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 356.30 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 122473320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).