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

C24H22ClF3N5O5+ — CID 90402830

IUPAC2-[7-[(4-chlorophenyl)methyl]-3,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-3-ium-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1C(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)[N+](C)(C)C1=O
InChIInChI=1S/C24H21ClF3N5O5/c1-29-18(34)13-32-21(35)19-20(33(2,3)23(32)36)30-22(31(19)12-14-7-9-15(25)10-8-14)37-16-5-4-6-17(11-16)38-24(26,27)28/h4-11H,12-13H2,1-3H3/p+1
InChIKeyRWVFWTMZLBMGBQ-UHFFFAOYSA-O
MW552.92 g/mol
LogP4.16
Rot. Bonds7

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

2-[7-[(4-chlorophenyl)methyl]-3,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-3-ium-1-yl]-N-methylacetamide (PubChem CID 90402830) has the molecular formula C24H22ClF3N5O5+ and a molecular weight of 552.92 g/mol. Its IUPAC name is 2-[7-[(4-chlorophenyl)methyl]-3,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-3-ium-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[7-[(4-chlorophenyl)methyl]-3,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-3-ium-1-yl]-N-methylacetamide
PubChem CID90402830
Molecular FormulaC24H22ClF3N5O5+
Molecular Weight552.92 g/mol
Exact Mass552.13
IUPAC Name2-[7-[(4-chlorophenyl)methyl]-3,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-3-ium-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1C(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)[N+](C)(C)C1=O
InChIInChI=1S/C24H21ClF3N5O5/c1-29-18(34)13-32-21(35)19-20(33(2,3)23(32)36)30-22(31(19)12-14-7-9-15(25)10-8-14)37-16-5-4-6-17(11-16)38-24(26,27)28/h4-11H,12-13H2,1-3H3/p+1
InChIKeyRWVFWTMZLBMGBQ-UHFFFAOYSA-O
XLogP4.16
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.92
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-chlorophenyl)methyl]-3,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-3-ium-1-yl]-N-methylacetamide?
The IUPAC name of 2-[7-[(4-chlorophenyl)methyl]-3,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-3-ium-1-yl]-N-methylacetamide (CID 90402830) is 2-[7-[(4-chlorophenyl)methyl]-3,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-3-ium-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[7-[(4-chlorophenyl)methyl]-3,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-3-ium-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[7-[(4-chlorophenyl)methyl]-3,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-3-ium-1-yl]-N-methylacetamide is CNC(=O)CN1C(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)[N+](C)(C)C1=O.
What is the InChIKey of 2-[7-[(4-chlorophenyl)methyl]-3,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-3-ium-1-yl]-N-methylacetamide?
The InChIKey is RWVFWTMZLBMGBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21ClF3N5O5/c1-29-18(34)13-32-21(35)19-20(33(2,3)23(32)36)30-22(31(19)12-14-7-9-15(25)10-8-14)37-16-5-4-6-17(11-16)38-24(26,27)28/h4-11H,12-13H2,1-3H3/p+1.
What are the key properties of 2-[7-[(4-chlorophenyl)methyl]-3,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-3-ium-1-yl]-N-methylacetamide?
2-[7-[(4-chlorophenyl)methyl]-3,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-3-ium-1-yl]-N-methylacetamide has a molecular weight of 552.92 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-chlorophenyl)methyl]-3,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-3-ium-1-yl]-N-methylacetamide is sourced from PubChem (CID 90402830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).