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

C25H20ClF3N4O6 — CID 90402761

IUPAC3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylic acid
SMILESCn1c(=O)n(C2CC(C(=O)O)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClF3N4O6/c1-31-20-19(21(34)33(24(31)37)16-9-14(10-16)22(35)36)32(12-13-5-7-15(26)8-6-13)23(30-20)38-17-3-2-4-18(11-17)39-25(27,28)29/h2-8,11,14,16H,9-10,12H2,1H3,(H,35,36)
InChIKeySSFLHNFTWMISRC-UHFFFAOYSA-N
MW564.90 g/mol
LogP4.32
Rot. Bonds7

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

3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 90402761) has the molecular formula C25H20ClF3N4O6 and a molecular weight of 564.90 g/mol. Its IUPAC name is 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylic acid
PubChem CID90402761
Molecular FormulaC25H20ClF3N4O6
Molecular Weight564.90 g/mol
Exact Mass564.10
IUPAC Name3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylic acid
SMILESCn1c(=O)n(C2CC(C(=O)O)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClF3N4O6/c1-31-20-19(21(34)33(24(31)37)16-9-14(10-16)22(35)36)32(12-13-5-7-15(26)8-6-13)23(30-20)38-17-3-2-4-18(11-17)39-25(27,28)29/h2-8,11,14,16H,9-10,12H2,1H3,(H,35,36)
InChIKeySSFLHNFTWMISRC-UHFFFAOYSA-N
XLogP4.32
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.90
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylic acid (CID 90402761) is 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylic acid is Cn1c(=O)n(C2CC(C(=O)O)C2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is SSFLHNFTWMISRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O6/c1-31-20-19(21(34)33(24(31)37)16-9-14(10-16)22(35)36)32(12-13-5-7-15(26)8-6-13)23(30-20)38-17-3-2-4-18(11-17)39-25(27,28)29/h2-8,11,14,16H,9-10,12H2,1H3,(H,35,36).
What are the key properties of 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylic acid?
3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 564.90 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 90402761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).