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

C18H14BrF3N2O3 — CID 7117392

IUPAC(4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H14BrF3N2O3/c19-12-8-6-10(7-9-12)14-13(15(25)11-4-2-1-3-5-11)17(27,18(20,21)22)24-16(26)23-14/h1-9,13-14,27H,(H2,23,24,26)/t13-,14+,17+/m0/s1
InChIKeyDNRBHMCGLHWPTR-JJRVBVJISA-N
MW443.22 g/mol
LogP3.55
Rot. Bonds3

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

(4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 7117392) has the molecular formula C18H14BrF3N2O3 and a molecular weight of 443.22 g/mol. Its IUPAC name is (4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID7117392
Molecular FormulaC18H14BrF3N2O3
Molecular Weight443.22 g/mol
Exact Mass442.01
IUPAC Name(4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C18H14BrF3N2O3/c19-12-8-6-10(7-9-12)14-13(15(25)11-4-2-1-3-5-11)17(27,18(20,21)22)24-16(26)23-14/h1-9,13-14,27H,(H2,23,24,26)/t13-,14+,17+/m0/s1
InChIKeyDNRBHMCGLHWPTR-JJRVBVJISA-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,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 7117392) is (4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1.
What is the InChIKey of (4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is DNRBHMCGLHWPTR-JJRVBVJISA-N. The full InChI is InChI=1S/C18H14BrF3N2O3/c19-12-8-6-10(7-9-12)14-13(15(25)11-4-2-1-3-5-11)17(27,18(20,21)22)24-16(26)23-14/h1-9,13-14,27H,(H2,23,24,26)/t13-,14+,17+/m0/s1.
What are the key properties of (4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5R,6S)-5-benzoyl-6-(4-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,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 7117392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).