4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C19H16F3N3O6 — CID 5133068

IUPAC4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C(=O)C2C(c3cccc([N+](=O)[O-])c3)NC(=O)NC2(O)C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O6/c1-31-13-7-5-10(6-8-13)16(26)14-15(11-3-2-4-12(9-11)25(29)30)23-17(27)24-18(14,28)19(20,21)22/h2-9,14-15,28H,1H3,(H2,23,24,27)
InChIKeyKBQZNKGWZLRXRM-UHFFFAOYSA-N
MW439.35 g/mol
LogP2.71
Rot. Bonds5

About 4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 5133068) has the molecular formula C19H16F3N3O6 and a molecular weight of 439.35 g/mol. Its IUPAC name is 4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID5133068
Molecular FormulaC19H16F3N3O6
Molecular Weight439.35 g/mol
Exact Mass439.10
IUPAC Name4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C(=O)C2C(c3cccc([N+](=O)[O-])c3)NC(=O)NC2(O)C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O6/c1-31-13-7-5-10(6-8-13)16(26)14-15(11-3-2-4-12(9-11)25(29)30)23-17(27)24-18(14,28)19(20,21)22/h2-9,14-15,28H,1H3,(H2,23,24,27)
InChIKeyKBQZNKGWZLRXRM-UHFFFAOYSA-N
XLogP2.71
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 5133068) is 4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1ccc(C(=O)C2C(c3cccc([N+](=O)[O-])c3)NC(=O)NC2(O)C(F)(F)F)cc1.
What is the InChIKey of 4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is KBQZNKGWZLRXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O6/c1-31-13-7-5-10(6-8-13)16(26)14-15(11-3-2-4-12(9-11)25(29)30)23-17(27)24-18(14,28)19(20,21)22/h2-9,14-15,28H,1H3,(H2,23,24,27).
What are the key properties of 4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 439.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(4-methoxybenzoyl)-6-(3-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 5133068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).