Basic information
- CAS
462127-34-0- Standard SMILES
[11CH3]Oc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1- InChIKey
XILNRORTJVDYRH-GQNWDAJUSA-N- Molecular formula
- C21H23F3N6O
- Average molar mass
- 431.4 g/mol
- Monoisotopic mass
- 431.1999765
Names & identifiers
- Preferred name
- Unii-xwn7G45jkf
- IUPAC
- (2S,3S)-N-[[2-(111C)methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
Names & synonyms
Vofopitant C-11UNII-XWN7G45JKFXWN7G45JKF(11C)Gr205171GR-205171 C-11(2S,3S)-N-((2-(Methoxy-11C)-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)phenyl)methyl)-2-phenyl-3-piperidinamine3-Piperidinamine, N-((2-(methoxy-11C)-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)phenyl)methyl)-2-phenyl-, (2S,3S)-462127-34-0[11C]GR205171XILNRORTJVDYRH-GQNWDAJUSA-NMOLI000037(2S,3S)-N-[[2-[11C]methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenyl-piperidin-3-amine
Database identifiers
- CAS
462127-34-0- PubChem CID
- 449666
- UNII
- XWN7G45JKF
- Nikkaji
- J3.355.526A
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 76.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 562
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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