5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C23H21FN6O2 — CID 135450414

IUPAC5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H21FN6O2/c24-18-8-6-15(7-9-18)14-30-21-19(27-28-30)22(31)26-20(25-21)16-10-12-29(13-11-16)23(32)17-4-2-1-3-5-17/h1-9,16H,10-14H2,(H,25,26,31)
InChIKeyRQZCJGQTRNYBMX-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.72
Rot. Bonds4

About 5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135450414) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135450414
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H21FN6O2/c24-18-8-6-15(7-9-18)14-30-21-19(27-28-30)22(31)26-20(25-21)16-10-12-29(13-11-16)23(32)17-4-2-1-3-5-17/h1-9,16H,10-14H2,(H,25,26,31)
InChIKeyRQZCJGQTRNYBMX-UHFFFAOYSA-N
XLogP2.72
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135450414) is 5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(c1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)CC1.
What is the InChIKey of 5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is RQZCJGQTRNYBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c24-18-8-6-15(7-9-18)14-30-21-19(27-28-30)22(31)26-20(25-21)16-10-12-29(13-11-16)23(32)17-4-2-1-3-5-17/h1-9,16H,10-14H2,(H,25,26,31).
What are the key properties of 5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 432.46 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135450414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).