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

C24H19ClF6N4O5 — CID 171814193

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

8-[4-[(1S)-1-(4-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione (PubChem CID 171814193) has the molecular formula C24H19ClF6N4O5 and a molecular weight of 592.88 g/mol. Its IUPAC name is 8-[4-[(1S)-1-(4-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[4-[(1S)-1-(4-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione
• PubChem CID: 171814193
• Molecular Formula: C24H19ClF6N4O5
• Molecular Weight: 592.88 g/mol
• Exact Mass: 592.09
• IUPAC Name: 8-[4-[(1S)-1-(4-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione
• SMILES: C[C@H](Oc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3C[C@H](O)C(F)(F)F)n2C)cc1OC(F)(F)F)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H19ClF6N4O5/c1-11(12-3-6-14(25)7-4-12)39-15-8-5-13(9-16(15)40-24(29,30)31)19-32-20-18(34(19)2)21(37)33-22(38)35(20)10-17(36)23(26,27)28/h3-9,11,17,36H,10H2,1-2H3,(H,33,37,38)/t11-,17-/m0/s1
• InChIKey: ABFHICIMYAFMDT-GTNSWQLSSA-N
• XLogP: 4.71
• TPSA: 111.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.88
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-[4-[(1S)-1-(4-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione (CID 171814193) is 8-[4-[(1S)-1-(4-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione.

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

The canonical SMILES for 8-[4-[(1S)-1-(4-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione is C[C@H](Oc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3C[C@H](O)C(F)(F)F)n2C)cc1OC(F)(F)F)c1ccc(Cl)cc1.

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

The InChIKey is ABFHICIMYAFMDT-GTNSWQLSSA-N. The full InChI is InChI=1S/C24H19ClF6N4O5/c1-11(12-3-6-14(25)7-4-12)39-15-8-5-13(9-16(15)40-24(29,30)31)19-32-20-18(34(19)2)21(37)33-22(38)35(20)10-17(36)23(26,27)28/h3-9,11,17,36H,10H2,1-2H3,(H,33,37,38)/t11-,17-/m0/s1.

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

8-[4-[(1S)-1-(4-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione has a molecular weight of 592.88 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(1S)-1-(4-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-7-methyl-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]purine-2,6-dione is sourced from PubChem (CID 171814193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).