8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione

C22H18F4N4O5 — CID 171772567

IUPAC8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione
SMILESCC(O)Cn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(Oc3ccc(OC(F)(F)F)cc3F)cc1)n2C
InChIInChI=1S/C22H18F4N4O5/c1-11(31)10-30-19-17(20(32)28-21(30)33)29(2)18(27-19)12-3-5-13(6-4-12)34-16-8-7-14(9-15(16)23)35-22(24,25)26/h3-9,11,31H,10H2,1-2H3,(H,28,32,33)
InChIKeyJYDYJIDHVLOMSN-UHFFFAOYSA-N
MW494.40 g/mol
LogP3.30
Rot. Bonds6

About 8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione

8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione (PubChem CID 171772567) has the molecular formula C22H18F4N4O5 and a molecular weight of 494.40 g/mol. Its IUPAC name is 8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione
PubChem CID171772567
Molecular FormulaC22H18F4N4O5
Molecular Weight494.40 g/mol
Exact Mass494.12
IUPAC Name8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione
SMILESCC(O)Cn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(Oc3ccc(OC(F)(F)F)cc3F)cc1)n2C
InChIInChI=1S/C22H18F4N4O5/c1-11(31)10-30-19-17(20(32)28-21(30)33)29(2)18(27-19)12-3-5-13(6-4-12)34-16-8-7-14(9-15(16)23)35-22(24,25)26/h3-9,11,31H,10H2,1-2H3,(H,28,32,33)
InChIKeyJYDYJIDHVLOMSN-UHFFFAOYSA-N
XLogP3.30
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione?
The IUPAC name of 8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione (CID 171772567) is 8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione is CC(O)Cn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(Oc3ccc(OC(F)(F)F)cc3F)cc1)n2C.
What is the InChIKey of 8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione?
The InChIKey is JYDYJIDHVLOMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O5/c1-11(31)10-30-19-17(20(32)28-21(30)33)29(2)18(27-19)12-3-5-13(6-4-12)34-16-8-7-14(9-15(16)23)35-22(24,25)26/h3-9,11,31H,10H2,1-2H3,(H,28,32,33).
What are the key properties of 8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione?
8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione has a molecular weight of 494.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 171772567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).