(4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C21H23F3N4O3 — CID 93004490

About (4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93004490) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is (4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: (4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 93004490
• Molecular Formula: C21H23F3N4O3
• Molecular Weight: 436.43 g/mol
• Exact Mass: 436.17
• IUPAC Name: (4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: CN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN(CC(=O)N1CCCCC1)C2=O
• InChI: InChI=1S/C21H23F3N4O3/c1-26-15-11-28(12-16(29)27-9-5-2-6-10-27)19(30)17(15)18(25-20(26)31)13-7-3-4-8-14(13)21(22,23)24/h3-4,7-8,18H,2,5-6,9-12H2,1H3,(H,25,31)/t18-/m1/s1
• InChIKey: HGFXUMNXPURRTH-GOSISDBHSA-N
• XLogP: 2.51
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.43
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of (4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93004490) is (4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for (4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for (4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN(CC(=O)N1CCCCC1)C2=O.

What is the InChIKey of (4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is HGFXUMNXPURRTH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-26-15-11-28(12-16(29)27-9-5-2-6-10-27)19(30)17(15)18(25-20(26)31)13-7-3-4-8-14(13)21(22,23)24/h3-4,7-8,18H,2,5-6,9-12H2,1H3,(H,25,31)/t18-/m1/s1.

What are the key properties of (4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

(4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 436.43 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93004490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).