benzyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylate

C32H26ClF3N4O6 — CID 90402913

IUPACbenzyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylate
SMILESCn1c(=O)n(C2CC(C(=O)OCc3ccccc3)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C32H26ClF3N4O6/c1-38-27-26(28(41)40(31(38)43)23-14-21(15-23)29(42)44-18-20-6-3-2-4-7-20)39(17-19-10-12-22(33)13-11-19)30(37-27)45-24-8-5-9-25(16-24)46-32(34,35)36/h2-13,16,21,23H,14-15,17-18H2,1H3
InChIKeyYETXVJSZRRCNSZ-UHFFFAOYSA-N
MW655.03 g/mol
LogP5.98
Rot. Bonds9

About benzyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylate

benzyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylate (PubChem CID 90402913) has the molecular formula C32H26ClF3N4O6 and a molecular weight of 655.03 g/mol. Its IUPAC name is benzyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylate
PubChem CID90402913
Molecular FormulaC32H26ClF3N4O6
Molecular Weight655.03 g/mol
Exact Mass654.15
IUPAC Namebenzyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylate
SMILESCn1c(=O)n(C2CC(C(=O)OCc3ccccc3)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C32H26ClF3N4O6/c1-38-27-26(28(41)40(31(38)43)23-14-21(15-23)29(42)44-18-20-6-3-2-4-7-20)39(17-19-10-12-22(33)13-11-19)30(37-27)45-24-8-5-9-25(16-24)46-32(34,35)36/h2-13,16,21,23H,14-15,17-18H2,1H3
InChIKeyYETXVJSZRRCNSZ-UHFFFAOYSA-N
XLogP5.98
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.03
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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
Example 319 [WO2014143799]
CID 90403462
1-(2-chlorobenzyl)-8-(3-methoxyphenoxy)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 1302972
1-[(2-Fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
CID 1303047
7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15992507
7-[(2-Chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 22331701
methyl 4-{[7-(2-chloro-4-fluorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]oxy}benzoate
CID 1272384
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-phenyldiazenyl-3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 176420184
7-[(4-Chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 989641
7-[(4-Chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethyl-1,3,7-trihydropur ine-2,6-dione
CID 3289937
7-[(2-Chlorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15991626
7-[(4-Chlorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15994587

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylate?
The IUPAC name of benzyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylate (CID 90402913) is benzyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for benzyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylate?
The canonical SMILES for benzyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylate is Cn1c(=O)n(C2CC(C(=O)OCc3ccccc3)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of benzyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylate?
The InChIKey is YETXVJSZRRCNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF3N4O6/c1-38-27-26(28(41)40(31(38)43)23-14-21(15-23)29(42)44-18-20-6-3-2-4-7-20)39(17-19-10-12-22(33)13-11-19)30(37-27)45-24-8-5-9-25(16-24)46-32(34,35)36/h2-13,16,21,23H,14-15,17-18H2,1H3.
What are the key properties of benzyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylate?
benzyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylate has a molecular weight of 655.03 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 90402913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).