2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide

C16H22F3N5O3 — CID 89048476

IUPAC2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide
SMILESCCCCCn1c(=O)n(CCCNC(=O)C(F)(F)F)c(=O)c2[nH]c(C)nc21
InChIInChI=1S/C16H22F3N5O3/c1-3-4-5-8-23-12-11(21-10(2)22-12)13(25)24(15(23)27)9-6-7-20-14(26)16(17,18)19/h3-9H2,1-2H3,(H,20,26)(H,21,22)
InChIKeyWNDWIRAWJBBJTB-UHFFFAOYSA-N
MW389.38 g/mol
LogP1.45
Rot. Bonds8

About 2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide

2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide (PubChem CID 89048476) has the molecular formula C16H22F3N5O3 and a molecular weight of 389.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide
PubChem CID89048476
Molecular FormulaC16H22F3N5O3
Molecular Weight389.38 g/mol
Exact Mass389.17
IUPAC Name2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide
SMILESCCCCCn1c(=O)n(CCCNC(=O)C(F)(F)F)c(=O)c2[nH]c(C)nc21
InChIInChI=1S/C16H22F3N5O3/c1-3-4-5-8-23-12-11(21-10(2)22-12)13(25)24(15(23)27)9-6-7-20-14(26)16(17,18)19/h3-9H2,1-2H3,(H,20,26)(H,21,22)
InChIKeyWNDWIRAWJBBJTB-UHFFFAOYSA-N
XLogP1.45
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide (CID 89048476) is 2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide is CCCCCn1c(=O)n(CCCNC(=O)C(F)(F)F)c(=O)c2[nH]c(C)nc21.
What is the InChIKey of 2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide?
The InChIKey is WNDWIRAWJBBJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O3/c1-3-4-5-8-23-12-11(21-10(2)22-12)13(25)24(15(23)27)9-6-7-20-14(26)16(17,18)19/h3-9H2,1-2H3,(H,20,26)(H,21,22).
What are the key properties of 2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide?
2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide has a molecular weight of 389.38 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide is sourced from PubChem (CID 89048476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).