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

C18H15F3N2O4 — CID 1042493

IUPAC(4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@@H](c2ccc(O)cc2)[C@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)17(27)13(15(25)11-4-2-1-3-5-11)14(22-16(26)23-17)10-6-8-12(24)9-7-10/h1-9,13-14,24,27H,(H2,22,23,26)/t13-,14+,17+/m1/s1
InChIKeyXARPOSJFZZXPCU-KEYYUXOJSA-N
MW380.32 g/mol
LogP2.50
Rot. Bonds3

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

(4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 1042493) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is (4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID1042493
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name(4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@@H](c2ccc(O)cc2)[C@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)17(27)13(15(25)11-4-2-1-3-5-11)14(22-16(26)23-17)10-6-8-12(24)9-7-10/h1-9,13-14,24,27H,(H2,22,23,26)/t13-,14+,17+/m1/s1
InChIKeyXARPOSJFZZXPCU-KEYYUXOJSA-N
XLogP2.50
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 1042493) is (4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@@H](c2ccc(O)cc2)[C@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1.
What is the InChIKey of (4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is XARPOSJFZZXPCU-KEYYUXOJSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c19-18(20,21)17(27)13(15(25)11-4-2-1-3-5-11)14(22-16(26)23-17)10-6-8-12(24)9-7-10/h1-9,13-14,24,27H,(H2,22,23,26)/t13-,14+,17+/m1/s1.
What are the key properties of (4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 380.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-5-benzoyl-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 1042493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).