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

C13H13F3N4O3 — CID 146521115

IUPAC3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
SMILESCONC(=O)N(C)Cc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H13F3N4O3/c1-20(12(21)19-22-2)7-8-3-5-9(6-4-8)10-17-11(23-18-10)13(14,15)16/h3-6H,7H2,1-2H3,(H,19,21)
InChIKeyXOYPPNAIOHRWQV-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.46
Rot. Bonds4

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

3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea (PubChem CID 146521115) has the molecular formula C13H13F3N4O3 and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
PubChem CID146521115
Molecular FormulaC13H13F3N4O3
Molecular Weight330.27 g/mol
Exact Mass330.09
IUPAC Name3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
SMILESCONC(=O)N(C)Cc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H13F3N4O3/c1-20(12(21)19-22-2)7-8-3-5-9(6-4-8)10-17-11(23-18-10)13(14,15)16/h3-6H,7H2,1-2H3,(H,19,21)
InChIKeyXOYPPNAIOHRWQV-UHFFFAOYSA-N
XLogP2.46
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylhydrazinyl)-N-methyl-2-oxo-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
CID 129304923
1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 135326270
1-methoxy-3-methyl-3-(2,2,2-trifluoroethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521200
2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
CID 146521232
N,3-dimethyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxetane-3-carboxamide
CID 155768958
1-methoxy-3-(2-oxobutyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 158439305
1-ethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 153399218
1-methoxy-3-methyl-3-propan-2-yl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521098
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
1,3-dimethoxy-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea;5,5-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2-oxazolidin-3-one
CID 175459494
ethyl 2-[[ethyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]acetate
CID 146521241
N-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]methanesulfonamide
CID 147615340

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The IUPAC name of 3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea (CID 146521115) is 3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea.
What is the SMILES notation for 3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The canonical SMILES for 3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea is CONC(=O)N(C)Cc1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
The InChIKey is XOYPPNAIOHRWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O3/c1-20(12(21)19-22-2)7-8-3-5-9(6-4-8)10-17-11(23-18-10)13(14,15)16/h3-6H,7H2,1-2H3,(H,19,21).
What are the key properties of 3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea?
3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea has a molecular weight of 330.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 146521115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).