N-(1-benzylpiperidin-4-yl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide

C28H30F3N5O3 — CID 98406281

About N-(1-benzylpiperidin-4-yl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide

N-(1-benzylpiperidin-4-yl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide (PubChem CID 98406281) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
• PubChem CID: 98406281
• Molecular Formula: C28H30F3N5O3
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.23
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
• SMILES: CN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN(CC(=O)NC1CCN(Cc3ccccc3)CC1)C2=O
• InChI: InChI=1S/C28H30F3N5O3/c1-34-22-16-36(17-23(37)32-19-11-13-35(14-12-19)15-18-7-3-2-4-8-18)26(38)24(22)25(33-27(34)39)20-9-5-6-10-21(20)28(29,30)31/h2-10,19,25H,11-17H2,1H3,(H,32,37)(H,33,39)/t25-/m1/s1
• InChIKey: GXKVPBCGLRBERA-RUZDIDTESA-N
• XLogP: 3.28
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide (CID 98406281) is N-(1-benzylpiperidin-4-yl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide is CN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN(CC(=O)NC1CCN(Cc3ccccc3)CC1)C2=O.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?

The InChIKey is GXKVPBCGLRBERA-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-34-22-16-36(17-23(37)32-19-11-13-35(14-12-19)15-18-7-3-2-4-8-18)26(38)24(22)25(33-27(34)39)20-9-5-6-10-21(20)28(29,30)31/h2-10,19,25H,11-17H2,1H3,(H,32,37)(H,33,39)/t25-/m1/s1.

What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?

N-(1-benzylpiperidin-4-yl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide has a molecular weight of 541.57 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-2-[(4R)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 98406281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).