3-ethyl-1-methoxy-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea

C15H17F3N4O3 — CID 175832969

IUPAC3-ethyl-1-methoxy-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea
SMILESCCNC(=O)N(Cc1ccc(C2=NC(C(F)(F)F)=CON2)cc1)OC
InChIInChI=1S/C15H17F3N4O3/c1-3-19-14(23)22(24-2)8-10-4-6-11(7-5-10)13-20-12(9-25-21-13)15(16,17)18/h4-7,9H,3,8H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyWNLBESQZQVDXRS-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.46
Rot. Bonds5

About 3-ethyl-1-methoxy-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea

3-ethyl-1-methoxy-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea (PubChem CID 175832969) has the molecular formula C15H17F3N4O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is 3-ethyl-1-methoxy-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name3-ethyl-1-methoxy-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea
PubChem CID175832969
Molecular FormulaC15H17F3N4O3
Molecular Weight358.32 g/mol
Exact Mass358.13
IUPAC Name3-ethyl-1-methoxy-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea
SMILESCCNC(=O)N(Cc1ccc(C2=NC(C(F)(F)F)=CON2)cc1)OC
InChIInChI=1S/C15H17F3N4O3/c1-3-19-14(23)22(24-2)8-10-4-6-11(7-5-10)13-20-12(9-25-21-13)15(16,17)18/h4-7,9H,3,8H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyWNLBESQZQVDXRS-UHFFFAOYSA-N
XLogP2.46
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methoxy-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea?
The IUPAC name of 3-ethyl-1-methoxy-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea (CID 175832969) is 3-ethyl-1-methoxy-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea.
What is the SMILES notation for 3-ethyl-1-methoxy-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea?
The canonical SMILES for 3-ethyl-1-methoxy-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea is CCNC(=O)N(Cc1ccc(C2=NC(C(F)(F)F)=CON2)cc1)OC.
What is the InChIKey of 3-ethyl-1-methoxy-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea?
The InChIKey is WNLBESQZQVDXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O3/c1-3-19-14(23)22(24-2)8-10-4-6-11(7-5-10)13-20-12(9-25-21-13)15(16,17)18/h4-7,9H,3,8H2,1-2H3,(H,19,23)(H,20,21).
What are the key properties of 3-ethyl-1-methoxy-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea?
3-ethyl-1-methoxy-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea has a molecular weight of 358.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methoxy-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 175832969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).