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

C18H14F3IN2O3 — CID 45124198

IUPAC5-benzoyl-4-hydroxy-6-(2-iodophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccccc2I)C(C(=O)c2ccccc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C18H14F3IN2O3/c19-18(20,21)17(27)13(15(25)10-6-2-1-3-7-10)14(23-16(26)24-17)11-8-4-5-9-12(11)22/h1-9,13-14,27H,(H2,23,24,26)
InChIKeyZTYSARJBUXUBCK-UHFFFAOYSA-N
MW490.22 g/mol
LogP3.40
Rot. Bonds3

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

5-benzoyl-4-hydroxy-6-(2-iodophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 45124198) has the molecular formula C18H14F3IN2O3 and a molecular weight of 490.22 g/mol. Its IUPAC name is 5-benzoyl-4-hydroxy-6-(2-iodophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-benzoyl-4-hydroxy-6-(2-iodophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID45124198
Molecular FormulaC18H14F3IN2O3
Molecular Weight490.22 g/mol
Exact Mass490.00
IUPAC Name5-benzoyl-4-hydroxy-6-(2-iodophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccccc2I)C(C(=O)c2ccccc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C18H14F3IN2O3/c19-18(20,21)17(27)13(15(25)10-6-2-1-3-7-10)14(23-16(26)24-17)11-8-4-5-9-12(11)22/h1-9,13-14,27H,(H2,23,24,26)
InChIKeyZTYSARJBUXUBCK-UHFFFAOYSA-N
XLogP3.40
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.22
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4R,5R,6R)-5-benzoyl-4-hydroxy-6-(2-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7160983
(4R,5R,6S)-5-benzoyl-6-(2-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7221019
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-phenyl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589710
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1042493
(4S,5S,6R)-5-benzoyl-6-(2,3-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6596642
(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98734131
(4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117392
(4R,5S,6S)-5-benzoyl-4-hydroxy-6-pyridin-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7689635
(4S,5S,6S)-5-benzoyl-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112495
(4R,5R,6S)-5-benzoyl-6-(2,5-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6551449
(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51428276
(4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 41179988

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-4-hydroxy-6-(2-iodophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-benzoyl-4-hydroxy-6-(2-iodophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 45124198) is 5-benzoyl-4-hydroxy-6-(2-iodophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-benzoyl-4-hydroxy-6-(2-iodophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-benzoyl-4-hydroxy-6-(2-iodophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2ccccc2I)C(C(=O)c2ccccc2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 5-benzoyl-4-hydroxy-6-(2-iodophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is ZTYSARJBUXUBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3IN2O3/c19-18(20,21)17(27)13(15(25)10-6-2-1-3-7-10)14(23-16(26)24-17)11-8-4-5-9-12(11)22/h1-9,13-14,27H,(H2,23,24,26).
What are the key properties of 5-benzoyl-4-hydroxy-6-(2-iodophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-benzoyl-4-hydroxy-6-(2-iodophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 490.22 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-4-hydroxy-6-(2-iodophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 45124198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).