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

C18H14F4N2O4 — CID 7407618

IUPAC(4S,5S,6R)-5-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@@H](c2ccc(O)cc2)[C@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H14F4N2O4/c19-11-5-1-10(2-6-11)15(26)13-14(9-3-7-12(25)8-4-9)23-16(27)24-17(13,28)18(20,21)22/h1-8,13-14,25,28H,(H2,23,24,27)/t13-,14+,17+/m1/s1
InChIKeyMPEPRMHZBVKOIL-KEYYUXOJSA-N
MW398.31 g/mol
LogP2.64
Rot. Bonds3

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

(4S,5S,6R)-5-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 7407618) has the molecular formula C18H14F4N2O4 and a molecular weight of 398.31 g/mol. Its IUPAC name is (4S,5S,6R)-5-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6R)-5-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID7407618
Molecular FormulaC18H14F4N2O4
Molecular Weight398.31 g/mol
Exact Mass398.09
IUPAC Name(4S,5S,6R)-5-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@@H](c2ccc(O)cc2)[C@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H14F4N2O4/c19-11-5-1-10(2-6-11)15(26)13-14(9-3-7-12(25)8-4-9)23-16(27)24-17(13,28)18(20,21)22/h1-8,13-14,25,28H,(H2,23,24,27)/t13-,14+,17+/m1/s1
InChIKeyMPEPRMHZBVKOIL-KEYYUXOJSA-N
XLogP2.64
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 52.64
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-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6R)-5-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 7407618) is (4S,5S,6R)-5-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6R)-5-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6R)-5-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@@H](c2ccc(O)cc2)[C@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1.
What is the InChIKey of (4S,5S,6R)-5-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is MPEPRMHZBVKOIL-KEYYUXOJSA-N. The full InChI is InChI=1S/C18H14F4N2O4/c19-11-5-1-10(2-6-11)15(26)13-14(9-3-7-12(25)8-4-9)23-16(27)24-17(13,28)18(20,21)22/h1-8,13-14,25,28H,(H2,23,24,27)/t13-,14+,17+/m1/s1.
What are the key properties of (4S,5S,6R)-5-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5S,6R)-5-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 398.31 g/mol, XLogP of 2.64, 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-(4-fluorobenzoyl)-4-hydroxy-6-(4-hydroxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 7407618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).