7-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-8-[3-(trifluoromethyl)phenoxy]-3H-purine-2,6-dione

C27H20ClF3N4O3 — CID 141416252

IUPAC7-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-8-[3-(trifluoromethyl)phenoxy]-3H-purine-2,6-dione
SMILESO=c1[nH]c2nc(Oc3cccc(C(F)(F)F)c3)n(Cc3ccc(Cl)cc3)c2c(=O)n1CCc1ccccc1
InChIInChI=1S/C27H20ClF3N4O3/c28-20-11-9-18(10-12-20)16-35-22-23(33-26(35)38-21-8-4-7-19(15-21)27(29,30)31)32-25(37)34(24(22)36)14-13-17-5-2-1-3-6-17/h1-12,15H,13-14,16H2,(H,32,37)
InChIKeyRUIFZKHTXRIMOD-UHFFFAOYSA-N
MW540.93 g/mol
LogP5.64
Rot. Bonds7

About 7-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-8-[3-(trifluoromethyl)phenoxy]-3H-purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-8-[3-(trifluoromethyl)phenoxy]-3H-purine-2,6-dione (PubChem CID 141416252) has the molecular formula C27H20ClF3N4O3 and a molecular weight of 540.93 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-8-[3-(trifluoromethyl)phenoxy]-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-8-[3-(trifluoromethyl)phenoxy]-3H-purine-2,6-dione
PubChem CID141416252
Molecular FormulaC27H20ClF3N4O3
Molecular Weight540.93 g/mol
Exact Mass540.12
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-8-[3-(trifluoromethyl)phenoxy]-3H-purine-2,6-dione
SMILESO=c1[nH]c2nc(Oc3cccc(C(F)(F)F)c3)n(Cc3ccc(Cl)cc3)c2c(=O)n1CCc1ccccc1
InChIInChI=1S/C27H20ClF3N4O3/c28-20-11-9-18(10-12-20)16-35-22-23(33-26(35)38-21-8-4-7-19(15-21)27(29,30)31)32-25(37)34(24(22)36)14-13-17-5-2-1-3-6-17/h1-12,15H,13-14,16H2,(H,32,37)
InChIKeyRUIFZKHTXRIMOD-UHFFFAOYSA-N
XLogP5.64
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-8-[3-(trifluoromethyl)phenoxy]-3H-purine-2,6-dione with MolForge

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Related Compounds

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
HC-070
CID 85473309
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
7-(3-Chloro-4-methoxy-benzyl)-8-cyclohexylamino-1,3-diethyl-3,7-dihydro-purine-2,6-dione
CID 44336924
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
8-Cyclohexylamino-1,3-diethyl-7-(3-fluoro-4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 44336847
1,3-dimethyl-8-(3-methylphenoxy)-7-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione
CID 3485634
8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1267855
7-benzyl-3-(3-chloro-4-methoxybenzyl)-5-ethyl-2-methoxy-(7R)-4,5,7,8-tetrahydro-3H-imidazo[2,1-b]purin-4-one
CID 10288830
8-Cyclohexylamino-1,3-diethyl-7-(3-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 23527107
7-benzyl-3-(3-chloro-4-methoxybenzyl)-5-ethyl-4-oxo-(7R)-4,5,7,8-tetrahydro-3H-imidazo[2,1-b]purine-2-carboxamide
CID 44274817

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-8-[3-(trifluoromethyl)phenoxy]-3H-purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-8-[3-(trifluoromethyl)phenoxy]-3H-purine-2,6-dione (CID 141416252) is 7-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-8-[3-(trifluoromethyl)phenoxy]-3H-purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-8-[3-(trifluoromethyl)phenoxy]-3H-purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-8-[3-(trifluoromethyl)phenoxy]-3H-purine-2,6-dione is O=c1[nH]c2nc(Oc3cccc(C(F)(F)F)c3)n(Cc3ccc(Cl)cc3)c2c(=O)n1CCc1ccccc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-8-[3-(trifluoromethyl)phenoxy]-3H-purine-2,6-dione?
The InChIKey is RUIFZKHTXRIMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O3/c28-20-11-9-18(10-12-20)16-35-22-23(33-26(35)38-21-8-4-7-19(15-21)27(29,30)31)32-25(37)34(24(22)36)14-13-17-5-2-1-3-6-17/h1-12,15H,13-14,16H2,(H,32,37).
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-8-[3-(trifluoromethyl)phenoxy]-3H-purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-8-[3-(trifluoromethyl)phenoxy]-3H-purine-2,6-dione has a molecular weight of 540.93 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-8-[3-(trifluoromethyl)phenoxy]-3H-purine-2,6-dione is sourced from PubChem (CID 141416252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).