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

C26H27FN6O2 — CID 136822639

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

3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136822639) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 136822639
• Molecular Formula: C26H27FN6O2
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.22
• IUPAC Name: 3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccc([C@@H](C)C(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4F)c(=O)[nH]3)CC2)cc1
• InChI: InChI=1S/C26H27FN6O2/c1-16-7-9-18(10-8-16)17(2)26(35)32-13-11-19(12-14-32)23-28-24-22(25(34)29-23)30-31-33(24)15-20-5-3-4-6-21(20)27/h3-10,17,19H,11-15H2,1-2H3,(H,28,29,34)/t17-/m1/s1
• InChIKey: XRVFGYNSZVZKGW-QGZVFWFLSA-N
• XLogP: 3.52
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136822639) is 3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1ccc([C@@H](C)C(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4F)c(=O)[nH]3)CC2)cc1.

What is the InChIKey of 3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is XRVFGYNSZVZKGW-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-16-7-9-18(10-8-16)17(2)26(35)32-13-11-19(12-14-32)23-28-24-22(25(34)29-23)30-31-33(24)15-20-5-3-4-6-21(20)27/h3-10,17,19H,11-15H2,1-2H3,(H,28,29,34)/t17-/m1/s1.

What are the key properties of 3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 474.54 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-(4-methylphenyl)propanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136822639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).