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

C22H16BrF3N2O4 — CID 51677946

IUPAC(4R,5R,6S)-5-benzoyl-6-[5-(4-bromophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc(-c3ccc(Br)cc3)o2)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C22H16BrF3N2O4/c23-14-8-6-12(7-9-14)15-10-11-16(32-15)18-17(19(29)13-4-2-1-3-5-13)21(31,22(24,25)26)28-20(30)27-18/h1-11,17-18,31H,(H2,27,28,30)/t17-,18+,21+/m0/s1
InChIKeyYQNFHGNEPXUQMR-WAOWUJCRSA-N
MW509.28 g/mol
LogP4.81
Rot. Bonds4

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

(4R,5R,6S)-5-benzoyl-6-[5-(4-bromophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 51677946) has the molecular formula C22H16BrF3N2O4 and a molecular weight of 509.28 g/mol. Its IUPAC name is (4R,5R,6S)-5-benzoyl-6-[5-(4-bromophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6S)-5-benzoyl-6-[5-(4-bromophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID51677946
Molecular FormulaC22H16BrF3N2O4
Molecular Weight509.28 g/mol
Exact Mass508.02
IUPAC Name(4R,5R,6S)-5-benzoyl-6-[5-(4-bromophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc(-c3ccc(Br)cc3)o2)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C22H16BrF3N2O4/c23-14-8-6-12(7-9-14)15-10-11-16(32-15)18-17(19(29)13-4-2-1-3-5-13)21(31,22(24,25)26)28-20(30)27-18/h1-11,17-18,31H,(H2,27,28,30)/t17-,18+,21+/m0/s1
InChIKeyYQNFHGNEPXUQMR-WAOWUJCRSA-N
XLogP4.81
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.28
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5S,6S)-5-benzoyl-6-[5-(4-bromophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 34316844
5-benzoyl-6-[5-(4-chlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2918088
(4S,5R,6S)-6-[5-(4-acetylphenyl)furan-2-yl]-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35140326
(4S,5S,6S)-5-(4-bromobenzoyl)-6-[5-(3-chlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 92905923
(4R,5S,6S)-5-benzoyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1390094
(4R,5R,6S)-5-benzoyl-6-(4-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117392
(4R,5R,6R)-6-[5-(4-acetylphenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35140347
(4R,5R,6S)-6-[5-(4-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6559884
(4S,5R,6S)-6-[5-(4-chlorophenyl)furan-2-yl]-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51447698
5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2917865
(4R,5R,6R)-5-benzoyl-6-[5-(2,3-dichlorophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51447708
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-phenyl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589710

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-5-benzoyl-6-[5-(4-bromophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6S)-5-benzoyl-6-[5-(4-bromophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 51677946) is (4R,5R,6S)-5-benzoyl-6-[5-(4-bromophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6S)-5-benzoyl-6-[5-(4-bromophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6S)-5-benzoyl-6-[5-(4-bromophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@H](c2ccc(-c3ccc(Br)cc3)o2)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1.
What is the InChIKey of (4R,5R,6S)-5-benzoyl-6-[5-(4-bromophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is YQNFHGNEPXUQMR-WAOWUJCRSA-N. The full InChI is InChI=1S/C22H16BrF3N2O4/c23-14-8-6-12(7-9-14)15-10-11-16(32-15)18-17(19(29)13-4-2-1-3-5-13)21(31,22(24,25)26)28-20(30)27-18/h1-11,17-18,31H,(H2,27,28,30)/t17-,18+,21+/m0/s1.
What are the key properties of (4R,5R,6S)-5-benzoyl-6-[5-(4-bromophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5R,6S)-5-benzoyl-6-[5-(4-bromophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 509.28 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-5-benzoyl-6-[5-(4-bromophenyl)furan-2-yl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 51677946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).