2,4-dichloro-N-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide

C19H11Cl2F3N4O4 — CID 5175526

IUPAC2,4-dichloro-N-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide
SMILESO=C(NN=CC1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H11Cl2F3N4O4/c20-10-4-5-12(14(21)7-10)16(30)27-25-8-13-15(29)26-18(32)28(17(13)31)11-3-1-2-9(6-11)19(22,23)24/h1-8,13H,(H,27,30)(H,26,29,32)
InChIKeyLMZWDCKBXNZIFK-UHFFFAOYSA-N
MW487.22 g/mol
LogP3.63
Rot. Bonds4

About 2,4-dichloro-N-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide

2,4-dichloro-N-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide (PubChem CID 5175526) has the molecular formula C19H11Cl2F3N4O4 and a molecular weight of 487.22 g/mol. Its IUPAC name is 2,4-dichloro-N-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide
PubChem CID5175526
Molecular FormulaC19H11Cl2F3N4O4
Molecular Weight487.22 g/mol
Exact Mass486.01
IUPAC Name2,4-dichloro-N-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide
SMILESO=C(NN=CC1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H11Cl2F3N4O4/c20-10-4-5-12(14(21)7-10)16(30)27-25-8-13-15(29)26-18(32)28(17(13)31)11-3-1-2-9(6-11)19(22,23)24/h1-8,13H,(H,27,30)(H,26,29,32)
InChIKeyLMZWDCKBXNZIFK-UHFFFAOYSA-N
XLogP3.63
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.22
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2,4-dichloro-N-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide?
The IUPAC name of 2,4-dichloro-N-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide (CID 5175526) is 2,4-dichloro-N-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide is O=C(NN=CC1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide?
The InChIKey is LMZWDCKBXNZIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3N4O4/c20-10-4-5-12(14(21)7-10)16(30)27-25-8-13-15(29)26-18(32)28(17(13)31)11-3-1-2-9(6-11)19(22,23)24/h1-8,13H,(H,27,30)(H,26,29,32).
What are the key properties of 2,4-dichloro-N-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide?
2,4-dichloro-N-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide has a molecular weight of 487.22 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]benzamide is sourced from PubChem (CID 5175526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).