4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate

C14H12F3N2O5- — CID 6923246

IUPAC4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
SMILESCC(=O)[C@H]1C(c2ccc(C(=O)[O-])cc2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O5/c1-6(20)9-10(7-2-4-8(5-3-7)11(21)22)18-12(23)19-13(9,24)14(15,16)17/h2-5,9-10,24H,1H3,(H,21,22)(H2,18,19,23)/p-1/t9-,10?,13+/m0/s1
InChIKeyOQJLAJADVYOYEO-BOURZNODSA-M
MW345.25 g/mol
LogP-0.14
Rot. Bonds3

About 4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate

4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate (PubChem CID 6923246) has the molecular formula C14H12F3N2O5- and a molecular weight of 345.25 g/mol. Its IUPAC name is 4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate.

Molecular Properties

Compound Name4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
PubChem CID6923246
Molecular FormulaC14H12F3N2O5-
Molecular Weight345.25 g/mol
Exact Mass345.07
IUPAC Name4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
SMILESCC(=O)[C@H]1C(c2ccc(C(=O)[O-])cc2)NC(=O)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O5/c1-6(20)9-10(7-2-4-8(5-3-7)11(21)22)18-12(23)19-13(9,24)14(15,16)17/h2-5,9-10,24H,1H3,(H,21,22)(H2,18,19,23)/p-1/t9-,10?,13+/m0/s1
InChIKeyOQJLAJADVYOYEO-BOURZNODSA-M
XLogP-0.14
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate?
The IUPAC name of 4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate (CID 6923246) is 4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate.
What is the SMILES notation for 4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate?
The canonical SMILES for 4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate is CC(=O)[C@H]1C(c2ccc(C(=O)[O-])cc2)NC(=O)N[C@]1(O)C(F)(F)F.
What is the InChIKey of 4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate?
The InChIKey is OQJLAJADVYOYEO-BOURZNODSA-M. The full InChI is InChI=1S/C14H13F3N2O5/c1-6(20)9-10(7-2-4-8(5-3-7)11(21)22)18-12(23)19-13(9,24)14(15,16)17/h2-5,9-10,24H,1H3,(H,21,22)(H2,18,19,23)/p-1/t9-,10?,13+/m0/s1.
What are the key properties of 4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate?
4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate has a molecular weight of 345.25 g/mol, XLogP of -0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S,6R)-5-acetyl-6-hydroxy-2-oxo-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate is sourced from PubChem (CID 6923246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).