3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C26H27FN6O2 — CID 135584684

IUPAC3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCC(C(=O)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)CC1)c1ccccc1
InChIInChI=1S/C26H27FN6O2/c1-2-21(18-6-4-3-5-7-18)26(35)32-14-12-19(13-15-32)23-28-24-22(25(34)29-23)30-31-33(24)16-17-8-10-20(27)11-9-17/h3-11,19,21H,2,12-16H2,1H3,(H,28,29,34)
InChIKeyZTIACAJKLIUPNV-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.60
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135584684) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135584684
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCC(C(=O)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)CC1)c1ccccc1
InChIInChI=1S/C26H27FN6O2/c1-2-21(18-6-4-3-5-7-18)26(35)32-14-12-19(13-15-32)23-28-24-22(25(34)29-23)30-31-33(24)16-17-8-10-20(27)11-9-17/h3-11,19,21H,2,12-16H2,1H3,(H,28,29,34)
InChIKeyZTIACAJKLIUPNV-UHFFFAOYSA-N
XLogP3.60
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135584684) is 3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CCC(C(=O)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)CC1)c1ccccc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZTIACAJKLIUPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-2-21(18-6-4-3-5-7-18)26(35)32-14-12-19(13-15-32)23-28-24-22(25(34)29-23)30-31-33(24)16-17-8-10-20(27)11-9-17/h3-11,19,21H,2,12-16H2,1H3,(H,28,29,34).
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 474.54 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135584684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).