(4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

C13H12F4N2O3 — CID 7067683

IUPAC(4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)[C@H]1[C@@H](c2ccc(F)cc2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C13H12F4N2O3/c1-6(20)9-10(7-2-4-8(14)5-3-7)18-11(21)19-12(9,22)13(15,16)17/h2-5,9-10,22H,1H3,(H2,18,19,21)/t9-,10+,12+/m0/s1
InChIKeyPUBFKRMZYRISMK-HOSYDEDBSA-N
MW320.24 g/mol
LogP1.64
Rot. Bonds2

About (4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

(4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 7067683) has the molecular formula C13H12F4N2O3 and a molecular weight of 320.24 g/mol. Its IUPAC name is (4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID7067683
Molecular FormulaC13H12F4N2O3
Molecular Weight320.24 g/mol
Exact Mass320.08
IUPAC Name(4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)[C@H]1[C@@H](c2ccc(F)cc2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C13H12F4N2O3/c1-6(20)9-10(7-2-4-8(14)5-3-7)18-11(21)19-12(9,22)13(15,16)17/h2-5,9-10,22H,1H3,(H2,18,19,21)/t9-,10+,12+/m0/s1
InChIKeyPUBFKRMZYRISMK-HOSYDEDBSA-N
XLogP1.64
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 7067683) is (4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is CC(=O)[C@H]1[C@@H](c2ccc(F)cc2)NC(=O)N[C@]1(O)C(F)(F)F.
What is the InChIKey of (4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is PUBFKRMZYRISMK-HOSYDEDBSA-N. The full InChI is InChI=1S/C13H12F4N2O3/c1-6(20)9-10(7-2-4-8(14)5-3-7)18-11(21)19-12(9,22)13(15,16)17/h2-5,9-10,22H,1H3,(H2,18,19,21)/t9-,10+,12+/m0/s1.
What are the key properties of (4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 320.24 g/mol, XLogP of 1.64, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-5-acetyl-6-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 7067683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).