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

C14H15F3N4O3 — CID 175832952

IUPAC1-methoxy-3-methyl-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea
SMILESCNC(=O)N(Cc1ccc(C2=NC(C(F)(F)F)=CON2)cc1)OC
InChIInChI=1S/C14H15F3N4O3/c1-18-13(22)21(23-2)7-9-3-5-10(6-4-9)12-19-11(8-24-20-12)14(15,16)17/h3-6,8H,7H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyIEIDSVJNHJSWSG-UHFFFAOYSA-N
MW344.29 g/mol
LogP2.07
Rot. Bonds4

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

1-methoxy-3-methyl-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea (PubChem CID 175832952) has the molecular formula C14H15F3N4O3 and a molecular weight of 344.29 g/mol. Its IUPAC name is 1-methoxy-3-methyl-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-methoxy-3-methyl-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea
PubChem CID175832952
Molecular FormulaC14H15F3N4O3
Molecular Weight344.29 g/mol
Exact Mass344.11
IUPAC Name1-methoxy-3-methyl-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea
SMILESCNC(=O)N(Cc1ccc(C2=NC(C(F)(F)F)=CON2)cc1)OC
InChIInChI=1S/C14H15F3N4O3/c1-18-13(22)21(23-2)7-9-3-5-10(6-4-9)12-19-11(8-24-20-12)14(15,16)17/h3-6,8H,7H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyIEIDSVJNHJSWSG-UHFFFAOYSA-N
XLogP2.07
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 52.07
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 1-methoxy-3-methyl-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea?
The IUPAC name of 1-methoxy-3-methyl-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea (CID 175832952) is 1-methoxy-3-methyl-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-methoxy-3-methyl-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea?
The canonical SMILES for 1-methoxy-3-methyl-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea is CNC(=O)N(Cc1ccc(C2=NC(C(F)(F)F)=CON2)cc1)OC.
What is the InChIKey of 1-methoxy-3-methyl-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea?
The InChIKey is IEIDSVJNHJSWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O3/c1-18-13(22)21(23-2)7-9-3-5-10(6-4-9)12-19-11(8-24-20-12)14(15,16)17/h3-6,8H,7H2,1-2H3,(H,18,22)(H,19,20).
What are the key properties of 1-methoxy-3-methyl-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea?
1-methoxy-3-methyl-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea has a molecular weight of 344.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methyl-1-[[4-[5-(trifluoromethyl)-2H-1,2,4-oxadiazin-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 175832952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).