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

C18H14F6N2O3S — CID 3632325

IUPAC6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
SMILESCN1C(=O)NC(c2ccccc2C(F)(F)F)C(C(=O)c2cccs2)C1(O)C(F)(F)F
InChIInChI=1S/C18H14F6N2O3S/c1-26-15(28)25-13(9-5-2-3-6-10(9)17(19,20)21)12(16(26,29)18(22,23)24)14(27)11-7-4-8-30-11/h2-8,12-13,29H,1H3,(H,25,28)
InChIKeyYOGKZSBKWKTSAD-UHFFFAOYSA-N
MW452.38 g/mol
LogP4.21
Rot. Bonds3

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

6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one (PubChem CID 3632325) has the molecular formula C18H14F6N2O3S and a molecular weight of 452.38 g/mol. Its IUPAC name is 6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
PubChem CID3632325
Molecular FormulaC18H14F6N2O3S
Molecular Weight452.38 g/mol
Exact Mass452.06
IUPAC Name6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
SMILESCN1C(=O)NC(c2ccccc2C(F)(F)F)C(C(=O)c2cccs2)C1(O)C(F)(F)F
InChIInChI=1S/C18H14F6N2O3S/c1-26-15(28)25-13(9-5-2-3-6-10(9)17(19,20)21)12(16(26,29)18(22,23)24)14(27)11-7-4-8-30-11/h2-8,12-13,29H,1H3,(H,25,28)
InChIKeyYOGKZSBKWKTSAD-UHFFFAOYSA-N
XLogP4.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The IUPAC name of 6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one (CID 3632325) is 6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one is CN1C(=O)NC(c2ccccc2C(F)(F)F)C(C(=O)c2cccs2)C1(O)C(F)(F)F.
What is the InChIKey of 6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The InChIKey is YOGKZSBKWKTSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N2O3S/c1-26-15(28)25-13(9-5-2-3-6-10(9)17(19,20)21)12(16(26,29)18(22,23)24)14(27)11-7-4-8-30-11/h2-8,12-13,29H,1H3,(H,25,28).
What are the key properties of 6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one has a molecular weight of 452.38 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 3632325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).