1-(4-chlorophenyl)-9-phenyl-2-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-dione

C24H14ClF3N4O2 — CID 25114786

IUPAC1-(4-chlorophenyl)-9-phenyl-2-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-dione
SMILESO=c1c2[nH]c(=O)n(-c3ccccc3)c2nc(-c2ccc(C(F)(F)F)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H14ClF3N4O2/c25-16-10-12-18(13-11-16)31-20(14-6-8-15(9-7-14)24(26,27)28)30-21-19(22(31)33)29-23(34)32(21)17-4-2-1-3-5-17/h1-13H,(H,29,34)
InChIKeyVARLGSGJMMOONL-UHFFFAOYSA-N
MW482.85 g/mol
LogP5.20
Rot. Bonds3

About 1-(4-chlorophenyl)-9-phenyl-2-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-dione

1-(4-chlorophenyl)-9-phenyl-2-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-dione (PubChem CID 25114786) has the molecular formula C24H14ClF3N4O2 and a molecular weight of 482.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-9-phenyl-2-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-9-phenyl-2-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-dione
PubChem CID25114786
Molecular FormulaC24H14ClF3N4O2
Molecular Weight482.85 g/mol
Exact Mass482.08
IUPAC Name1-(4-chlorophenyl)-9-phenyl-2-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-dione
SMILESO=c1c2[nH]c(=O)n(-c3ccccc3)c2nc(-c2ccc(C(F)(F)F)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H14ClF3N4O2/c25-16-10-12-18(13-11-16)31-20(14-6-8-15(9-7-14)24(26,27)28)30-21-19(22(31)33)29-23(34)32(21)17-4-2-1-3-5-17/h1-13H,(H,29,34)
InChIKeyVARLGSGJMMOONL-UHFFFAOYSA-N
XLogP5.20
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.85
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-9-phenyl-2-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-dione?
The IUPAC name of 1-(4-chlorophenyl)-9-phenyl-2-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-dione (CID 25114786) is 1-(4-chlorophenyl)-9-phenyl-2-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-9-phenyl-2-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-dione?
The canonical SMILES for 1-(4-chlorophenyl)-9-phenyl-2-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-dione is O=c1c2[nH]c(=O)n(-c3ccccc3)c2nc(-c2ccc(C(F)(F)F)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-9-phenyl-2-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-dione?
The InChIKey is VARLGSGJMMOONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF3N4O2/c25-16-10-12-18(13-11-16)31-20(14-6-8-15(9-7-14)24(26,27)28)30-21-19(22(31)33)29-23(34)32(21)17-4-2-1-3-5-17/h1-13H,(H,29,34).
What are the key properties of 1-(4-chlorophenyl)-9-phenyl-2-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-dione?
1-(4-chlorophenyl)-9-phenyl-2-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-dione has a molecular weight of 482.85 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-9-phenyl-2-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-dione is sourced from PubChem (CID 25114786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).