5-benzoyl-6-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one

C20H18BrF3N2O3 — CID 18866958

IUPAC5-benzoyl-6-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCN1C(=O)N(C)C(O)(C(F)(F)F)C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C20H18BrF3N2O3/c1-25-16(12-8-10-14(21)11-9-12)15(17(27)13-6-4-3-5-7-13)19(29,20(22,23)24)26(2)18(25)28/h3-11,15-16,29H,1-2H3
InChIKeyVYGADEKQSJPFER-UHFFFAOYSA-N
MW471.27 g/mol
LogP4.24
Rot. Bonds3

About 5-benzoyl-6-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one

5-benzoyl-6-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 18866958) has the molecular formula C20H18BrF3N2O3 and a molecular weight of 471.27 g/mol. Its IUPAC name is 5-benzoyl-6-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-benzoyl-6-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID18866958
Molecular FormulaC20H18BrF3N2O3
Molecular Weight471.27 g/mol
Exact Mass470.05
IUPAC Name5-benzoyl-6-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCN1C(=O)N(C)C(O)(C(F)(F)F)C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C20H18BrF3N2O3/c1-25-16(12-8-10-14(21)11-9-12)15(17(27)13-6-4-3-5-7-13)19(29,20(22,23)24)26(2)18(25)28/h3-11,15-16,29H,1-2H3
InChIKeyVYGADEKQSJPFER-UHFFFAOYSA-N
XLogP4.24
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.27
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-6-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-benzoyl-6-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 18866958) is 5-benzoyl-6-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-benzoyl-6-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-benzoyl-6-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one is CN1C(=O)N(C)C(O)(C(F)(F)F)C(C(=O)c2ccccc2)C1c1ccc(Br)cc1.
What is the InChIKey of 5-benzoyl-6-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is VYGADEKQSJPFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N2O3/c1-25-16(12-8-10-14(21)11-9-12)15(17(27)13-6-4-3-5-7-13)19(29,20(22,23)24)26(2)18(25)28/h3-11,15-16,29H,1-2H3.
What are the key properties of 5-benzoyl-6-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-benzoyl-6-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 471.27 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-6-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 18866958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).