7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione

C24H21F7N4O5 — CID 129113020

About 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione

7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione (PubChem CID 129113020) has the molecular formula C24H21F7N4O5 and a molecular weight of 578.44 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
• PubChem CID: 129113020
• Molecular Formula: C24H21F7N4O5
• Molecular Weight: 578.44 g/mol
• Exact Mass: 578.14
• IUPAC Name: 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
• SMILES: O=c1c2c(n(CC(F)(F)F)c(=O)n1CCCO)NC(Oc1cccc(OC(F)(F)F)c1)N2Cc1ccc(F)cc1
• InChI: InChI=1S/C24H21F7N4O5/c25-15-7-5-14(6-8-15)12-34-18-19(32-21(34)39-16-3-1-4-17(11-16)40-24(29,30)31)35(13-23(26,27)28)22(38)33(20(18)37)9-2-10-36/h1,3-8,11,21,32,36H,2,9-10,12-13H2
• InChIKey: FGFJKAPKDNGSDR-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 97.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.44
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?

The IUPAC name of 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione (CID 129113020) is 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione.

What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?

The canonical SMILES for 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione is O=c1c2c(n(CC(F)(F)F)c(=O)n1CCCO)NC(Oc1cccc(OC(F)(F)F)c1)N2Cc1ccc(F)cc1.

What is the InChIKey of 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?

The InChIKey is FGFJKAPKDNGSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F7N4O5/c25-15-7-5-14(6-8-15)12-34-18-19(32-21(34)39-16-3-1-4-17(11-16)40-24(29,30)31)35(13-23(26,27)28)22(38)33(20(18)37)9-2-10-36/h1,3-8,11,21,32,36H,2,9-10,12-13H2.

What are the key properties of 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?

7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione has a molecular weight of 578.44 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 129113020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).