8-chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol

C74H65Cl4F9N12O13 — CID 158240623

IUPAC8-chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol
SMILESCC1CC(n2c(=O)c3c(nc(Cl)n3Cc3ccc(Cl)cc3)n(C)c2=O)C1.CC1CC(n2c(=O)c3c(nc(Oc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)C1.Cn1c(=O)n(C2CC(O)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H22ClF3N4O4.C24H20ClF3N4O5.C18H18Cl2N4O2.C7H5F3O2/c1-14-10-17(11-14)33-22(34)20-21(31(2)24(33)35)30-23(32(20)13-15-6-8-16(26)9-7-15)36-18-4-3-5-19(12-18)37-25(27,28)29;1-30-20-19(21(34)32(23(30)35)15-9-16(33)10-15)31(12-13-5-7-14(25)8-6-13)22(29-20)36-17-3-2-4-18(11-17)37-24(26,27)28;1-10-7-13(8-10)24-16(25)14-15(22(2)18(24)26)21-17(20)23(14)9-11-3-5-12(19)6-4-11;8-7(9,10)12-6-3-1-2-5(11)4-6/h3-9,12,14,17H,10-11,13H2,1-2H3;2-8,11,15-16,33H,9-10,12H2,1H3;3-6,10,13H,7-9H2,1-2H3;1-4,11H
InChIKeyGFMLVBIPDFQEPR-UHFFFAOYSA-N
MW1643.20 g/mol
LogP14.76
Rot. Bonds16

About 8-chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol

8-chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol (PubChem CID 158240623) has the molecular formula C74H65Cl4F9N12O13 and a molecular weight of 1643.20 g/mol. Its IUPAC name is 8-chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name8-chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol
PubChem CID158240623
Molecular FormulaC74H65Cl4F9N12O13
Molecular Weight1643.20 g/mol
Exact Mass1640.34
IUPAC Name8-chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol
SMILESCC1CC(n2c(=O)c3c(nc(Cl)n3Cc3ccc(Cl)cc3)n(C)c2=O)C1.CC1CC(n2c(=O)c3c(nc(Oc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)C1.Cn1c(=O)n(C2CC(O)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H22ClF3N4O4.C24H20ClF3N4O5.C18H18Cl2N4O2.C7H5F3O2/c1-14-10-17(11-14)33-22(34)20-21(31(2)24(33)35)30-23(32(20)13-15-6-8-16(26)9-7-15)36-18-4-3-5-19(12-18)37-25(27,28)29;1-30-20-19(21(34)32(23(30)35)15-9-16(33)10-15)31(12-13-5-7-14(25)8-6-13)22(29-20)36-17-3-2-4-18(11-17)37-24(26,27)28;1-10-7-13(8-10)24-16(25)14-15(22(2)18(24)26)21-17(20)23(14)9-11-3-5-12(19)6-4-11;8-7(9,10)12-6-3-1-2-5(11)4-6/h3-9,12,14,17H,10-11,13H2,1-2H3;2-8,11,15-16,33H,9-10,12H2,1H3;3-6,10,13H,7-9H2,1-2H3;1-4,11H
InChIKeyGFMLVBIPDFQEPR-UHFFFAOYSA-N
XLogP14.76
TPSA272.07 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001643.20
LogP ≤ 514.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Analyze 8-chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol 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
7-(4-chlorobenzyl)-1-(2-hydroxypropyl)-3-methyl-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402471
7-[(4-Chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402472
7-(4-chlorobenzyl)-1-((1-(hydroxymethyl)cyclopropyl)methyl)-3-methyl-8-(3(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402592
7-(4-chlorobenzyl)-1-(3-(hydroxymethyl)cyclobutyl)-3-methyl-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402667
7-[(4-Chlorophenyl)methyl]-8-[2-fluoro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402715
7-(4-chlorobenzyl)-1-(2-hydroxybutyl)-3-methyl-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402742
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxycyclopentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402796
7-[(4-Chlorophenyl)methyl]-1-(5-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402809
7-(4-chlorobenzyl)-1-(3-hydroxycyclobutyl)-3-methyl-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402886
1-(3-(benzyloxy)cyclobutyl)-7-(4-chlorobenzyl)-3-methyl-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402931
8-(3-chloro-5-(trifluoromethoxy)phenoxy)-7-(4-chlorobenzyl)-1-(3-hydroxypropyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 90403025

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol?
The IUPAC name of 8-chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol (CID 158240623) is 8-chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol.
What is the SMILES notation for 8-chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol?
The canonical SMILES for 8-chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol is CC1CC(n2c(=O)c3c(nc(Cl)n3Cc3ccc(Cl)cc3)n(C)c2=O)C1.CC1CC(n2c(=O)c3c(nc(Oc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)C1.Cn1c(=O)n(C2CC(O)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.Oc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 8-chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol?
The InChIKey is GFMLVBIPDFQEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O4.C24H20ClF3N4O5.C18H18Cl2N4O2.C7H5F3O2/c1-14-10-17(11-14)33-22(34)20-21(31(2)24(33)35)30-23(32(20)13-15-6-8-16(26)9-7-15)36-18-4-3-5-19(12-18)37-25(27,28)29;1-30-20-19(21(34)32(23(30)35)15-9-16(33)10-15)31(12-13-5-7-14(25)8-6-13)22(29-20)36-17-3-2-4-18(11-17)37-24(26,27)28;1-10-7-13(8-10)24-16(25)14-15(22(2)18(24)26)21-17(20)23(14)9-11-3-5-12(19)6-4-11;8-7(9,10)12-6-3-1-2-5(11)4-6/h3-9,12,14,17H,10-11,13H2,1-2H3;2-8,11,15-16,33H,9-10,12H2,1H3;3-6,10,13H,7-9H2,1-2H3;1-4,11H.
What are the key properties of 8-chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol?
8-chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol has a molecular weight of 1643.20 g/mol, XLogP of 14.76, 16 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol is sourced from PubChem (CID 158240623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).