8-[4-(2,2-difluoro-1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione

C24H18F8N4O5 — CID 171814095

About 8-[4-(2,2-difluoro-1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione

8-[4-(2,2-difluoro-1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione (PubChem CID 171814095) has the molecular formula C24H18F8N4O5 and a molecular weight of 594.42 g/mol. Its IUPAC name is 8-[4-(2,2-difluoro-1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[4-(2,2-difluoro-1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione
• PubChem CID: 171814095
• Molecular Formula: C24H18F8N4O5
• Molecular Weight: 594.42 g/mol
• Exact Mass: 594.11
• IUPAC Name: 8-[4-(2,2-difluoro-1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione
• SMILES: Cn1c(-c2ccc(OC(c3ccccc3)C(F)F)c(OC(F)(F)F)c2)nc2c1c(=O)[nH]c(=O)n2CC(O)C(F)(F)F
• InChI: InChI=1S/C24H18F8N4O5/c1-35-16-20(36(22(39)34-21(16)38)10-15(37)23(27,28)29)33-19(35)12-7-8-13(14(9-12)41-24(30,31)32)40-17(18(25)26)11-5-3-2-4-6-11/h2-9,15,17-18,37H,10H2,1H3,(H,34,38,39)
• InChIKey: UXSVFVDDVJHIGG-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 111.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.42
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,2-difluoro-1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione?

The IUPAC name of 8-[4-(2,2-difluoro-1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione (CID 171814095) is 8-[4-(2,2-difluoro-1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione.

What is the SMILES notation for 8-[4-(2,2-difluoro-1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione?

The canonical SMILES for 8-[4-(2,2-difluoro-1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione is Cn1c(-c2ccc(OC(c3ccccc3)C(F)F)c(OC(F)(F)F)c2)nc2c1c(=O)[nH]c(=O)n2CC(O)C(F)(F)F.

What is the InChIKey of 8-[4-(2,2-difluoro-1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione?

The InChIKey is UXSVFVDDVJHIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F8N4O5/c1-35-16-20(36(22(39)34-21(16)38)10-15(37)23(27,28)29)33-19(35)12-7-8-13(14(9-12)41-24(30,31)32)40-17(18(25)26)11-5-3-2-4-6-11/h2-9,15,17-18,37H,10H2,1H3,(H,34,38,39).

What are the key properties of 8-[4-(2,2-difluoro-1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione?

8-[4-(2,2-difluoro-1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione has a molecular weight of 594.42 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2,2-difluoro-1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-7-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)purine-2,6-dione is sourced from PubChem (CID 171814095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).