US9896452, Example 120
Basic information
- Standard SMILES
C[C@@H]1CCCN(C(=O)c2ccccc2-n2nccn2)[C@@H]1CNc1ccc(C(F)(F)F)cn1- InChIKey
FCVLRNRCGDIIDA-DNVCBOLYSA-N- Molecular formula
- C22H23F3N6O
- Average molar mass
- 444.5 g/mol
Names & identifiers
- Preferred name
- US9896452, Example 120
- IUPAC
- [(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
Names & synonyms
CHEMBL5904321SCHEMBL16277873US9896452, Example 120(2-(2H-1,2,3-Triazol-2-yl)phenyl)((2S,3R)-3-methyl-2-(((5-(trifluoromethyl)pyridin-2-yl)amino)methyl)piperidin-1-yl)methanone
Database identifiers
- PubChem CID
- 117728107
- ChEMBL
CHEMBL5904321
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 75.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 629
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Related reactions
1 records
Compound notes
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