2,2,2-trifluoro-N-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[(2-hydroxyphenyl)methyl]acetamide

C16H15F4N3O5 — CID 11632810

IUPAC2,2,2-trifluoro-N-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[(2-hydroxyphenyl)methyl]acetamide
SMILESCOC(CN(Cc1ccccc1O)C(=O)C(F)(F)F)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C16H15F4N3O5/c1-28-12(23-7-10(17)13(25)21-15(23)27)8-22(14(26)16(18,19)20)6-9-4-2-3-5-11(9)24/h2-5,7,12,24H,6,8H2,1H3,(H,21,25,27)
InChIKeyVERHVESZWXOGPC-UHFFFAOYSA-N
MW405.30 g/mol
LogP1.12
Rot. Bonds6

About 2,2,2-trifluoro-N-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[(2-hydroxyphenyl)methyl]acetamide

2,2,2-trifluoro-N-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[(2-hydroxyphenyl)methyl]acetamide (PubChem CID 11632810) has the molecular formula C16H15F4N3O5 and a molecular weight of 405.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[(2-hydroxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[(2-hydroxyphenyl)methyl]acetamide
PubChem CID11632810
Molecular FormulaC16H15F4N3O5
Molecular Weight405.30 g/mol
Exact Mass405.09
IUPAC Name2,2,2-trifluoro-N-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[(2-hydroxyphenyl)methyl]acetamide
SMILESCOC(CN(Cc1ccccc1O)C(=O)C(F)(F)F)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C16H15F4N3O5/c1-28-12(23-7-10(17)13(25)21-15(23)27)8-22(14(26)16(18,19)20)6-9-4-2-3-5-11(9)24/h2-5,7,12,24H,6,8H2,1H3,(H,21,25,27)
InChIKeyVERHVESZWXOGPC-UHFFFAOYSA-N
XLogP1.12
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[(2-hydroxyphenyl)methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[(2-hydroxyphenyl)methyl]acetamide (CID 11632810) is 2,2,2-trifluoro-N-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[(2-hydroxyphenyl)methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[(2-hydroxyphenyl)methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[(2-hydroxyphenyl)methyl]acetamide is COC(CN(Cc1ccccc1O)C(=O)C(F)(F)F)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[(2-hydroxyphenyl)methyl]acetamide?
The InChIKey is VERHVESZWXOGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O5/c1-28-12(23-7-10(17)13(25)21-15(23)27)8-22(14(26)16(18,19)20)6-9-4-2-3-5-11(9)24/h2-5,7,12,24H,6,8H2,1H3,(H,21,25,27).
What are the key properties of 2,2,2-trifluoro-N-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[(2-hydroxyphenyl)methyl]acetamide?
2,2,2-trifluoro-N-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[(2-hydroxyphenyl)methyl]acetamide has a molecular weight of 405.30 g/mol, XLogP of 1.12, 6 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-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[(2-hydroxyphenyl)methyl]acetamide is sourced from PubChem (CID 11632810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).