[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone

C24H27F3N8O — CID 121258428

About [2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone

[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 121258428) has the molecular formula C24H27F3N8O and a molecular weight of 500.53 g/mol. Its IUPAC name is [2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 121258428
• Molecular Formula: C24H27F3N8O
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.23
• IUPAC Name: [2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
• SMILES: O=C(c1ccccc1-n1nccn1)N1CC2CN(C3=NC(N4CCCC4)NC(C(F)(F)F)=C3)CC2C1
• InChI: InChI=1S/C24H27F3N8O/c25-24(26,27)20-11-21(31-23(30-20)32-9-3-4-10-32)33-12-16-14-34(15-17(16)13-33)22(36)18-5-1-2-6-19(18)35-28-7-8-29-35/h1-2,5-8,11,16-17,23,30H,3-4,9-10,12-15H2
• InChIKey: HZHSZJMPUKZATB-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 81.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 121258428) is [2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone is O=C(c1ccccc1-n1nccn1)N1CC2CN(C3=NC(N4CCCC4)NC(C(F)(F)F)=C3)CC2C1.

What is the InChIKey of [2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone?

The InChIKey is HZHSZJMPUKZATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O/c25-24(26,27)20-11-21(31-23(30-20)32-9-3-4-10-32)33-12-16-14-34(15-17(16)13-33)22(36)18-5-1-2-6-19(18)35-28-7-8-29-35/h1-2,5-8,11,16-17,23,30H,3-4,9-10,12-15H2.

What are the key properties of [2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone?

[2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 500.53 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-1,2-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 121258428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).