2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide

C23H19ClF3N5O4 — CID 85473049

IUPAC2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C23H19ClF3N5O4/c1-28-17(33)12-32-20(34)18-19(30(2)22(32)35)29-21(31(18)11-13-6-8-15(24)9-7-13)36-16-5-3-4-14(10-16)23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,33)
InChIKeyUSLBEQCTFRRLHR-UHFFFAOYSA-N
MW521.88 g/mol
LogP3.16
Rot. Bonds6

About 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide

2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide (PubChem CID 85473049) has the molecular formula C23H19ClF3N5O4 and a molecular weight of 521.88 g/mol. Its IUPAC name is 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide
PubChem CID85473049
Molecular FormulaC23H19ClF3N5O4
Molecular Weight521.88 g/mol
Exact Mass521.11
IUPAC Name2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C23H19ClF3N5O4/c1-28-17(33)12-32-20(34)18-19(30(2)22(32)35)29-21(31(18)11-13-6-8-15(24)9-7-13)36-16-5-3-4-14(10-16)23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,33)
InChIKeyUSLBEQCTFRRLHR-UHFFFAOYSA-N
XLogP3.16
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.88
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide (CID 85473049) is 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide is CNC(=O)Cn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide?
The InChIKey is USLBEQCTFRRLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O4/c1-28-17(33)12-32-20(34)18-19(30(2)22(32)35)29-21(31(18)11-13-6-8-15(24)9-7-13)36-16-5-3-4-14(10-16)23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,33).
What are the key properties of 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide?
2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide has a molecular weight of 521.88 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide is sourced from PubChem (CID 85473049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).