N1-[(1S,2R)-3-(benzylamino)-1-(3,5-difluorobenzyl)-2-hydroxypropyl]-N3-methyl-N3-propylisophthalamide
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Basic information
- Standard SMILES
CCCN(C)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2ccccc2)c1- InChIKey
QSPMQVXFCUQPSH-RRPNLBNLSA-N- Molecular formula
- C29H33F2N3O3
- Average molar mass
- 509.6 g/mol
- Monoisotopic mass
- 509.24899825
Names & identifiers
- Preferred name
- N1-[(1S,2R)-3-(benzylamino)-1-(3,5-difluorobenzyl)-2-hydroxypropyl]-N3-methyl-N3-propylisophthalamide
- IUPAC
- 1-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N-methyl-3-N-propylbenzene-1,3-dicarboxamide
Names & synonyms
SCHEMBL5349130QSPMQVXFCUQPSH-RRPNLBNLSA-NN1-[(1S,2R)-3-(benzylamino)-1-(3,5-difluorobenzyl)-2-hydroxypropyl]-N3-methyl-N3-propylisophthalamide
Database identifiers
- PubChem CID
- 69413593
Properties
Computed structural propertiesFilling in
- XLogP
- 4.2
- Topological polar surface area
- 81.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 696
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Related reactions
2 records
Compound notes
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