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

C14H15F3N2O3 — CID 7117113

IUPAC(4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)[C@H]1[C@@H](c2ccc(C)cc2)NC(=O)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c1-7-3-5-9(6-4-7)11-10(8(2)20)13(22,14(15,16)17)19-12(21)18-11/h3-6,10-11,22H,1-2H3,(H2,18,19,21)/t10-,11+,13-/m0/s1
InChIKeyJQYMIOCQKZLHAF-LOWVWBTDSA-N
MW316.28 g/mol
LogP1.81
Rot. Bonds2

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

(4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 7117113) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is (4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID7117113
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name(4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)[C@H]1[C@@H](c2ccc(C)cc2)NC(=O)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c1-7-3-5-9(6-4-7)11-10(8(2)20)13(22,14(15,16)17)19-12(21)18-11/h3-6,10-11,22H,1-2H3,(H2,18,19,21)/t10-,11+,13-/m0/s1
InChIKeyJQYMIOCQKZLHAF-LOWVWBTDSA-N
XLogP1.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 7117113) is (4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is CC(=O)[C@H]1[C@@H](c2ccc(C)cc2)NC(=O)N[C@@]1(O)C(F)(F)F.
What is the InChIKey of (4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is JQYMIOCQKZLHAF-LOWVWBTDSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-7-3-5-9(6-4-7)11-10(8(2)20)13(22,14(15,16)17)19-12(21)18-11/h3-6,10-11,22H,1-2H3,(H2,18,19,21)/t10-,11+,13-/m0/s1.
What are the key properties of (4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 316.28 g/mol, XLogP of 1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-5-acetyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 7117113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).