7-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2-(3-oxocyclopenten-1-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C28H25F7N2O3 — CID 24769160

About 7-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2-(3-oxocyclopenten-1-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

7-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2-(3-oxocyclopenten-1-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 24769160) has the molecular formula C28H25F7N2O3 and a molecular weight of 570.51 g/mol. Its IUPAC name is 7-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2-(3-oxocyclopenten-1-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

• Compound Name: 7-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2-(3-oxocyclopenten-1-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
• PubChem CID: 24769160
• Molecular Formula: C28H25F7N2O3
• Molecular Weight: 570.51 g/mol
• Exact Mass: 570.18
• IUPAC Name: 7-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2-(3-oxocyclopenten-1-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
• SMILES: CC(OC1CN2C(=O)CN(C3=CC(=O)CC3)CC2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H25F7N2O3/c1-15(17-8-18(27(30,31)32)10-19(9-17)28(33,34)35)40-24-13-37-23(26(24)16-2-4-20(29)5-3-16)12-36(14-25(37)39)21-6-7-22(38)11-21/h2-5,8-11,15,23-24,26H,6-7,12-14H2,1H3
• InChIKey: XELKBNDRVWZLPA-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.51
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2-(3-oxocyclopenten-1-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?

The IUPAC name of 7-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2-(3-oxocyclopenten-1-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 24769160) is 7-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2-(3-oxocyclopenten-1-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

What is the SMILES notation for 7-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2-(3-oxocyclopenten-1-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?

The canonical SMILES for 7-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2-(3-oxocyclopenten-1-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is CC(OC1CN2C(=O)CN(C3=CC(=O)CC3)CC2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 7-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2-(3-oxocyclopenten-1-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?

The InChIKey is XELKBNDRVWZLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F7N2O3/c1-15(17-8-18(27(30,31)32)10-19(9-17)28(33,34)35)40-24-13-37-23(26(24)16-2-4-20(29)5-3-16)12-36(14-25(37)39)21-6-7-22(38)11-21/h2-5,8-11,15,23-24,26H,6-7,12-14H2,1H3.

What are the key properties of 7-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2-(3-oxocyclopenten-1-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?

7-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2-(3-oxocyclopenten-1-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 570.51 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-2-(3-oxocyclopenten-1-yl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 24769160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).