(4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C29H38F3N5O — CID 68575538

About (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 68575538) has the molecular formula C29H38F3N5O and a molecular weight of 529.65 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

• Compound Name: (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
• PubChem CID: 68575538
• Molecular Formula: C29H38F3N5O
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.30
• IUPAC Name: (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
• SMILES: Cc1ncnc(C)c1C(=O)N1CC2CN(CCC(c3ccccc3)C3CCN(CC(F)(F)F)CC3)CC2C1
• InChI: InChI=1S/C29H38F3N5O/c1-20-27(21(2)34-19-33-20)28(38)37-16-24-14-36(15-25(24)17-37)13-10-26(22-6-4-3-5-7-22)23-8-11-35(12-9-23)18-29(30,31)32/h3-7,19,23-26H,8-18H2,1-2H3
• InChIKey: RFNTZDWBOZXHTR-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 52.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 68575538) is (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Cc1ncnc(C)c1C(=O)N1CC2CN(CCC(c3ccccc3)C3CCN(CC(F)(F)F)CC3)CC2C1.

What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

The InChIKey is RFNTZDWBOZXHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N5O/c1-20-27(21(2)34-19-33-20)28(38)37-16-24-14-36(15-25(24)17-37)13-10-26(22-6-4-3-5-7-22)23-8-11-35(12-9-23)18-29(30,31)32/h3-7,19,23-26H,8-18H2,1-2H3.

What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

(4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 529.65 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 68575538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).