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

C17H15F3N2O4S — CID 3244096

IUPAC6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCN1C(=O)NC(c2cccc(O)c2)C(C(=O)c2cccs2)C1(O)C(F)(F)F
InChIInChI=1S/C17H15F3N2O4S/c1-22-15(25)21-13(9-4-2-5-10(23)8-9)12(16(22,26)17(18,19)20)14(24)11-6-3-7-27-11/h2-8,12-13,23,26H,1H3,(H,21,25)
InChIKeyKLAHXTAKGDOFHY-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.90
Rot. Bonds3

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

6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 3244096) has the molecular formula C17H15F3N2O4S and a molecular weight of 400.38 g/mol. Its IUPAC name is 6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID3244096
Molecular FormulaC17H15F3N2O4S
Molecular Weight400.38 g/mol
Exact Mass400.07
IUPAC Name6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCN1C(=O)NC(c2cccc(O)c2)C(C(=O)c2cccs2)C1(O)C(F)(F)F
InChIInChI=1S/C17H15F3N2O4S/c1-22-15(25)21-13(9-4-2-5-10(23)8-9)12(16(22,26)17(18,19)20)14(24)11-6-3-7-27-11/h2-8,12-13,23,26H,1H3,(H,21,25)
InChIKeyKLAHXTAKGDOFHY-UHFFFAOYSA-N
XLogP2.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one (CID 3244096) is 6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one is CN1C(=O)NC(c2cccc(O)c2)C(C(=O)c2cccs2)C1(O)C(F)(F)F.
What is the InChIKey of 6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is KLAHXTAKGDOFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4S/c1-22-15(25)21-13(9-4-2-5-10(23)8-9)12(16(22,26)17(18,19)20)14(24)11-6-3-7-27-11/h2-8,12-13,23,26H,1H3,(H,21,25).
What are the key properties of 6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one?
6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 400.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-(3-hydroxyphenyl)-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 3244096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).