1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

C26H18F4N4O2 — CID 46061793

IUPAC1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2cccc(C(F)(F)F)c2)n(-c2ccc(F)cc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C26H18F4N4O2/c27-20-9-11-21(12-10-20)34-23-22(24(35)33(25(34)36)15-17-5-2-1-3-6-17)32(16-31-23)14-18-7-4-8-19(13-18)26(28,29)30/h1-13,16H,14-15H2
InChIKeyRAFFFNMHQGOPSK-UHFFFAOYSA-N
MW494.45 g/mol
LogP4.60
Rot. Bonds5

About 1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 46061793) has the molecular formula C26H18F4N4O2 and a molecular weight of 494.45 g/mol. Its IUPAC name is 1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
PubChem CID46061793
Molecular FormulaC26H18F4N4O2
Molecular Weight494.45 g/mol
Exact Mass494.14
IUPAC Name1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2cccc(C(F)(F)F)c2)n(-c2ccc(F)cc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C26H18F4N4O2/c27-20-9-11-21(12-10-20)34-23-22(24(35)33(25(34)36)15-17-5-2-1-3-6-17)32(16-31-23)14-18-7-4-8-19(13-18)26(28,29)30/h1-13,16H,14-15H2
InChIKeyRAFFFNMHQGOPSK-UHFFFAOYSA-N
XLogP4.60
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 46061793) is 1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is O=c1c2c(ncn2Cc2cccc(C(F)(F)F)c2)n(-c2ccc(F)cc2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The InChIKey is RAFFFNMHQGOPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N4O2/c27-20-9-11-21(12-10-20)34-23-22(24(35)33(25(34)36)15-17-5-2-1-3-6-17)32(16-31-23)14-18-7-4-8-19(13-18)26(28,29)30/h1-13,16H,14-15H2.
What are the key properties of 1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 494.45 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 46061793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).