5-acetyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C13H13F3N2O4 — CID 4604253

IUPAC5-acetyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)C1C(c2ccc(O)cc2)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C13H13F3N2O4/c1-6(19)9-10(7-2-4-8(20)5-3-7)17-11(21)18-12(9,22)13(14,15)16/h2-5,9-10,20,22H,1H3,(H2,17,18,21)
InChIKeyRWNCLEMRFYFQSP-UHFFFAOYSA-N
MW318.25 g/mol
LogP1.20
Rot. Bonds2

About 5-acetyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

5-acetyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 4604253) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is 5-acetyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-acetyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID4604253
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name5-acetyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)C1C(c2ccc(O)cc2)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C13H13F3N2O4/c1-6(19)9-10(7-2-4-8(20)5-3-7)17-11(21)18-12(9,22)13(14,15)16/h2-5,9-10,20,22H,1H3,(H2,17,18,21)
InChIKeyRWNCLEMRFYFQSP-UHFFFAOYSA-N
XLogP1.20
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-acetyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 4604253) is 5-acetyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-acetyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-acetyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is CC(=O)C1C(c2ccc(O)cc2)NC(=O)NC1(O)C(F)(F)F.
What is the InChIKey of 5-acetyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is RWNCLEMRFYFQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4/c1-6(19)9-10(7-2-4-8(20)5-3-7)17-11(21)18-12(9,22)13(14,15)16/h2-5,9-10,20,22H,1H3,(H2,17,18,21).
What are the key properties of 5-acetyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-acetyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 318.25 g/mol, XLogP of 1.20, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 4604253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).