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

C17H13F3N4O5 — CID 7722073

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

(4R,5S,6R)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 7722073) has the molecular formula C17H13F3N4O5 and a molecular weight of 410.31 g/mol. Its IUPAC name is (4R,5S,6R)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: (4R,5S,6R)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
• PubChem CID: 7722073
• Molecular Formula: C17H13F3N4O5
• Molecular Weight: 410.31 g/mol
• Exact Mass: 410.08
• IUPAC Name: (4R,5S,6R)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
• SMILES: O=C1NC(c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccn2)[C@@](O)(C(F)(F)F)N1
• InChI: InChI=1S/C17H13F3N4O5/c18-17(19,20)16(27)12(14(25)11-3-1-2-8-21-11)13(22-15(26)23-16)9-4-6-10(7-5-9)24(28)29/h1-8,12-13,27H,(H2,22,23,26)/t12-,13?,16-/m1/s1
• InChIKey: TUVHGKFBTZZXMO-PTLQBWSTSA-N
• XLogP: 2.09
• TPSA: 134.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.31
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?

The IUPAC name of (4R,5S,6R)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 7722073) is (4R,5S,6R)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

What is the SMILES notation for (4R,5S,6R)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?

The canonical SMILES for (4R,5S,6R)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccn2)[C@@](O)(C(F)(F)F)N1.

What is the InChIKey of (4R,5S,6R)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?

The InChIKey is TUVHGKFBTZZXMO-PTLQBWSTSA-N. The full InChI is InChI=1S/C17H13F3N4O5/c18-17(19,20)16(27)12(14(25)11-3-1-2-8-21-11)13(22-15(26)23-16)9-4-6-10(7-5-9)24(28)29/h1-8,12-13,27H,(H2,22,23,26)/t12-,13?,16-/m1/s1.

What are the key properties of (4R,5S,6R)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?

(4R,5S,6R)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 410.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-4-hydroxy-6-(4-nitrophenyl)-5-(pyridine-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 7722073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).