2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide

C26H26F3N5O4 — CID 10792296

IUPAC2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C26H26F3N5O4/c1-3-13-33-23-21(24(36)34(14-4-2)25(33)37)31-22(32-23)16-5-11-19(12-6-16)38-15-20(35)30-18-9-7-17(8-10-18)26(27,28)29/h5-12H,3-4,13-15H2,1-2H3,(H,30,35)(H,31,32)
InChIKeyGZUNHVCICSYXEN-UHFFFAOYSA-N
MW529.52 g/mol
LogP4.41
Rot. Bonds9

About 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 10792296) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID10792296
Molecular FormulaC26H26F3N5O4
Molecular Weight529.52 g/mol
Exact Mass529.19
IUPAC Name2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C26H26F3N5O4/c1-3-13-33-23-21(24(36)34(14-4-2)25(33)37)31-22(32-23)16-5-11-19(12-6-16)38-15-20(35)30-18-9-7-17(8-10-18)26(27,28)29/h5-12H,3-4,13-15H2,1-2H3,(H,30,35)(H,31,32)
InChIKeyGZUNHVCICSYXEN-UHFFFAOYSA-N
XLogP4.41
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 10792296) is 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)nc2n(CCC)c1=O.
What is the InChIKey of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GZUNHVCICSYXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-3-13-33-23-21(24(36)34(14-4-2)25(33)37)31-22(32-23)16-5-11-19(12-6-16)38-15-20(35)30-18-9-7-17(8-10-18)26(27,28)29/h5-12H,3-4,13-15H2,1-2H3,(H,30,35)(H,31,32).
What are the key properties of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 529.52 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 10792296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).