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

C25H25FN6O2 — CID 136822642

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

3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136822642) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 136822642
• Molecular Formula: C25H25FN6O2
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.20
• IUPAC Name: 3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: C[C@@H](C(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3F)c(=O)[nH]2)CC1)c1ccccc1
• InChI: InChI=1S/C25H25FN6O2/c1-16(17-7-3-2-4-8-17)25(34)31-13-11-18(12-14-31)22-27-23-21(24(33)28-22)29-30-32(23)15-19-9-5-6-10-20(19)26/h2-10,16,18H,11-15H2,1H3,(H,27,28,33)/t16-/m1/s1
• InChIKey: HWEWULPIYKMILC-MRXNPFEDSA-N
• XLogP: 3.21
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	3.21
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-phenylpropanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136822642) is 3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-phenylpropanoyl]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-phenylpropanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is C[C@@H](C(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3F)c(=O)[nH]2)CC1)c1ccccc1.

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

The InChIKey is HWEWULPIYKMILC-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-16(17-7-3-2-4-8-17)25(34)31-13-11-18(12-14-31)22-27-23-21(24(33)28-22)29-30-32(23)15-19-9-5-6-10-20(19)26/h2-10,16,18H,11-15H2,1H3,(H,27,28,33)/t16-/m1/s1.

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

3-[(2-fluorophenyl)methyl]-5-[1-[(2R)-2-phenylpropanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 460.51 g/mol, XLogP of 3.21, 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-phenylpropanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136822642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).