2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]acetamide

C36H28F3N7O3 — CID 166345264

IUPAC2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]acetamide
SMILESO=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)Nc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C36H28F3N7O3/c37-36(38,39)27-15-9-14-26(18-27)21-44-29-17-8-7-16-28(29)41-34(44)42-30(47)22-46-33(48)31-32(40-23-43(31)19-24-10-3-1-4-11-24)45(35(46)49)20-25-12-5-2-6-13-25/h1-18,23H,19-22H2,(H,41,42,47)
InChIKeyOIOUQRQVZBWSGQ-UHFFFAOYSA-N
MW663.66 g/mol
LogP5.51
Rot. Bonds9

About 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]acetamide

2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]acetamide (PubChem CID 166345264) has the molecular formula C36H28F3N7O3 and a molecular weight of 663.66 g/mol. Its IUPAC name is 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]acetamide
PubChem CID166345264
Molecular FormulaC36H28F3N7O3
Molecular Weight663.66 g/mol
Exact Mass663.22
IUPAC Name2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]acetamide
SMILESO=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)Nc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C36H28F3N7O3/c37-36(38,39)27-15-9-14-26(18-27)21-44-29-17-8-7-16-28(29)41-34(44)42-30(47)22-46-33(48)31-32(40-23-43(31)19-24-10-3-1-4-11-24)45(35(46)49)20-25-12-5-2-6-13-25/h1-18,23H,19-22H2,(H,41,42,47)
InChIKeyOIOUQRQVZBWSGQ-UHFFFAOYSA-N
XLogP5.51
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.66
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide
CID 26581077
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(4-ethylphenyl)acetamide
CID 112773973
1-benzyl-3-(4-fluorophenyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46061793
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 5020978
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]tetrazole-5-carboxamide
CID 154851273
2-amino-3-methoxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]propanamide
CID 120988933
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 3311804
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 3974350
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chlorophenyl)acetamide
CID 4680324
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 4519645
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide
CID 41388014

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]acetamide?
The IUPAC name of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]acetamide (CID 166345264) is 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]acetamide.
What is the SMILES notation for 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]acetamide?
The canonical SMILES for 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]acetamide is O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)Nc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]acetamide?
The InChIKey is OIOUQRQVZBWSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F3N7O3/c37-36(38,39)27-15-9-14-26(18-27)21-44-29-17-8-7-16-28(29)41-34(44)42-30(47)22-46-33(48)31-32(40-23-43(31)19-24-10-3-1-4-11-24)45(35(46)49)20-25-12-5-2-6-13-25/h1-18,23H,19-22H2,(H,41,42,47).
What are the key properties of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]acetamide?
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]acetamide has a molecular weight of 663.66 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]acetamide is sourced from PubChem (CID 166345264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).