Basic information
- Standard SMILES
O=C1COc2c(cccc2NC(=O)NCc2ccc(C(F)(F)F)cc2N2CCCC2)N1- InChIKey
ABNCWKBVNWSWPZ-UHFFFAOYSA-N- Molecular formula
- C21H21F3N4O3
- Average molar mass
- 434.4 g/mol
- Monoisotopic mass
- 434.15657503
Names & identifiers
- Preferred name
- 1-(4-(trifluoromethyl)-2-(pyrrolidin-1-yl)benzyl)-3-(3,4-dihydro-3-oxo-2H-benzo[b][1,4]oxazin-8-yl)urea
- IUPAC
- 1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea
Names & synonyms
1-(4-(trifluoromethyl)-2-(pyrrolidin-1-yl)benzyl)-3-(3,4-dihydro-3-oxo-2H-benzo[b][1,4]oxazin-8-yl)ureaSCHEMBL2481332CHEMBL5797308BDBM369797US10233177, Example 47PMID25666693-Compound-123
Database identifiers
- PubChem CID
- 53476471
- ChEMBL
CHEMBL5797308
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 82.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 656
Related reactions
1 records
Compound notes
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