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

C18H14BrF3N2O3 — CID 41179988

IUPAC(4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@@H](c2cccc(Br)c2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H14BrF3N2O3/c19-12-8-4-7-11(9-12)14-13(15(25)10-5-2-1-3-6-10)17(27,18(20,21)22)24-16(26)23-14/h1-9,13-14,27H,(H2,23,24,26)/t13-,14+,17-/m1/s1
InChIKeyQFHWXDRJPSSTMX-JKIFEVAISA-N
MW443.22 g/mol
LogP3.55
Rot. Bonds3

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

(4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 41179988) has the molecular formula C18H14BrF3N2O3 and a molecular weight of 443.22 g/mol. Its IUPAC name is (4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID41179988
Molecular FormulaC18H14BrF3N2O3
Molecular Weight443.22 g/mol
Exact Mass442.01
IUPAC Name(4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@@H](c2cccc(Br)c2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H14BrF3N2O3/c19-12-8-4-7-11(9-12)14-13(15(25)10-5-2-1-3-6-10)17(27,18(20,21)22)24-16(26)23-14/h1-9,13-14,27H,(H2,23,24,26)/t13-,14+,17-/m1/s1
InChIKeyQFHWXDRJPSSTMX-JKIFEVAISA-N
XLogP3.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.22
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 41179988) is (4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@@H](c2cccc(Br)c2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1.
What is the InChIKey of (4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is QFHWXDRJPSSTMX-JKIFEVAISA-N. The full InChI is InChI=1S/C18H14BrF3N2O3/c19-12-8-4-7-11(9-12)14-13(15(25)10-5-2-1-3-6-10)17(27,18(20,21)22)24-16(26)23-14/h1-9,13-14,27H,(H2,23,24,26)/t13-,14+,17-/m1/s1.
What are the key properties of (4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 443.22 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 41179988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).