7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxopentyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C25H22ClF3N4O5 — CID 90402350

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxopentyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCC(=O)CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C25H22ClF3N4O5/c1-3-17(34)11-12-32-22(35)20-21(31(2)24(32)36)30-23(33(20)14-15-7-9-16(26)10-8-15)37-18-5-4-6-19(13-18)38-25(27,28)29/h4-10,13H,3,11-12,14H2,1-2H3
InChIKeyAABHJGOBXPZAAF-UHFFFAOYSA-N
MW550.92 g/mol
LogP4.66
Rot. Bonds9

About 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxopentyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxopentyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402350) has the molecular formula C25H22ClF3N4O5 and a molecular weight of 550.92 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxopentyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxopentyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402350
Molecular FormulaC25H22ClF3N4O5
Molecular Weight550.92 g/mol
Exact Mass550.12
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxopentyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCC(=O)CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C25H22ClF3N4O5/c1-3-17(34)11-12-32-22(35)20-21(31(2)24(32)36)30-23(33(20)14-15-7-9-16(26)10-8-15)37-18-5-4-6-19(13-18)38-25(27,28)29/h4-10,13H,3,11-12,14H2,1-2H3
InChIKeyAABHJGOBXPZAAF-UHFFFAOYSA-N
XLogP4.66
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.92
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxopentyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxopentyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402350) is 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxopentyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxopentyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxopentyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CCC(=O)CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxopentyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is AABHJGOBXPZAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O5/c1-3-17(34)11-12-32-22(35)20-21(31(2)24(32)36)30-23(33(20)14-15-7-9-16(26)10-8-15)37-18-5-4-6-19(13-18)38-25(27,28)29/h4-10,13H,3,11-12,14H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxopentyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxopentyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 550.92 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxopentyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).