(4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C15H11F3N4O6 — CID 7690008

IUPAC(4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc([N+](=O)[O-])o2)[C@@H](C(=O)c2cccnc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C15H11F3N4O6/c16-15(17,18)14(25)10(12(23)7-2-1-5-19-6-7)11(20-13(24)21-14)8-3-4-9(28-8)22(26)27/h1-6,10-11,25H,(H2,20,21,24)/t10-,11+,14+/m0/s1
InChIKeyOQYIMGREVYXFEF-MISXGVKJSA-N
MW400.27 g/mol
LogP1.69
Rot. Bonds4

About (4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

(4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 7690008) has the molecular formula C15H11F3N4O6 and a molecular weight of 400.27 g/mol. Its IUPAC name is (4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID7690008
Molecular FormulaC15H11F3N4O6
Molecular Weight400.27 g/mol
Exact Mass400.06
IUPAC Name(4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc([N+](=O)[O-])o2)[C@@H](C(=O)c2cccnc2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C15H11F3N4O6/c16-15(17,18)14(25)10(12(23)7-2-1-5-19-6-7)11(20-13(24)21-14)8-3-4-9(28-8)22(26)27/h1-6,10-11,25H,(H2,20,21,24)/t10-,11+,14+/m0/s1
InChIKeyOQYIMGREVYXFEF-MISXGVKJSA-N
XLogP1.69
TPSA147.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R,5S,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7690009
(4S,5R,6S)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 100806372
(4S,5S,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6596339
(4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 26857131
4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid
CID 3570721
(4R,5S,6S)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1415417
(4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 42227893
(4S,5R,6S)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6556818
(4R,5R,6S)-4-hydroxy-6-(4-methoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6551883
5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 2917865
(4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 40782990
(4S,5R,6R)-6-(2,3-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40625773

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 7690008) is (4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@H](c2ccc([N+](=O)[O-])o2)[C@@H](C(=O)c2cccnc2)[C@@](O)(C(F)(F)F)N1.
What is the InChIKey of (4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is OQYIMGREVYXFEF-MISXGVKJSA-N. The full InChI is InChI=1S/C15H11F3N4O6/c16-15(17,18)14(25)10(12(23)7-2-1-5-19-6-7)11(20-13(24)21-14)8-3-4-9(28-8)22(26)27/h1-6,10-11,25H,(H2,20,21,24)/t10-,11+,14+/m0/s1.
What are the key properties of (4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 400.27 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-4-hydroxy-6-(5-nitrofuran-2-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 7690008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).