diethyl-[2-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium

C18H22F3N4O3+ — CID 7048902

IUPACdiethyl-[2-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H21F3N4O3/c1-3-24(4-2)9-8-22-11-14-15(26)23-17(28)25(16(14)27)13-7-5-6-12(10-13)18(19,20)21/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H,23,26,28)/p+1/b22-11+
InChIKeyOUKPDILIDFZKQA-SSDVNMTOSA-O
MW399.39 g/mol
LogP0.90
Rot. Bonds7

About diethyl-[2-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium

diethyl-[2-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium (PubChem CID 7048902) has the molecular formula C18H22F3N4O3+ and a molecular weight of 399.39 g/mol. Its IUPAC name is diethyl-[2-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
PubChem CID7048902
Molecular FormulaC18H22F3N4O3+
Molecular Weight399.39 g/mol
Exact Mass399.16
IUPAC Namediethyl-[2-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H21F3N4O3/c1-3-24(4-2)9-8-22-11-14-15(26)23-17(28)25(16(14)27)13-7-5-6-12(10-13)18(19,20)21/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H,23,26,28)/p+1/b22-11+
InChIKeyOUKPDILIDFZKQA-SSDVNMTOSA-O
XLogP0.90
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
The IUPAC name of diethyl-[2-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium (CID 7048902) is diethyl-[2-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium is CC[NH+](CC)CC/N=C/C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of diethyl-[2-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
The InChIKey is OUKPDILIDFZKQA-SSDVNMTOSA-O. The full InChI is InChI=1S/C18H21F3N4O3/c1-3-24(4-2)9-8-22-11-14-15(26)23-17(28)25(16(14)27)13-7-5-6-12(10-13)18(19,20)21/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H,23,26,28)/p+1/b22-11+.
What are the key properties of diethyl-[2-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
diethyl-[2-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium has a molecular weight of 399.39 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[[2,4,6-trioxo-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium is sourced from PubChem (CID 7048902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).