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

C16H13F3N2O4S — CID 4151414

IUPAC4-hydroxy-6-(4-hydroxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc(O)cc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C16H13F3N2O4S/c17-16(18,19)15(25)11(13(23)10-2-1-7-26-10)12(20-14(24)21-15)8-3-5-9(22)6-4-8/h1-7,11-12,22,25H,(H2,20,21,24)
InChIKeyJIAMXIWSZJUDBV-UHFFFAOYSA-N
MW386.35 g/mol
LogP2.56
Rot. Bonds3

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

4-hydroxy-6-(4-hydroxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 4151414) has the molecular formula C16H13F3N2O4S and a molecular weight of 386.35 g/mol. Its IUPAC name is 4-hydroxy-6-(4-hydroxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(4-hydroxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID4151414
Molecular FormulaC16H13F3N2O4S
Molecular Weight386.35 g/mol
Exact Mass386.05
IUPAC Name4-hydroxy-6-(4-hydroxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc(O)cc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C16H13F3N2O4S/c17-16(18,19)15(25)11(13(23)10-2-1-7-26-10)12(20-14(24)21-15)8-3-5-9(22)6-4-8/h1-7,11-12,22,25H,(H2,20,21,24)
InChIKeyJIAMXIWSZJUDBV-UHFFFAOYSA-N
XLogP2.56
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(4-hydroxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 4-hydroxy-6-(4-hydroxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 4151414) is 4-hydroxy-6-(4-hydroxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 4-hydroxy-6-(4-hydroxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 4-hydroxy-6-(4-hydroxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2ccc(O)cc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 4-hydroxy-6-(4-hydroxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is JIAMXIWSZJUDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O4S/c17-16(18,19)15(25)11(13(23)10-2-1-7-26-10)12(20-14(24)21-15)8-3-5-9(22)6-4-8/h1-7,11-12,22,25H,(H2,20,21,24).
What are the key properties of 4-hydroxy-6-(4-hydroxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
4-hydroxy-6-(4-hydroxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 386.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(4-hydroxyphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 4151414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).