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Chemistry

Mol. Mass

616.62

ALogP

6.65

Rule of 5

No

Rule of 3

No
Details
  • SMILES: C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c2ccc(F)cc2C)N3CCN(CC3)C(=O)C)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
  • InChIKey: XGGTZCKQRWXCHW-WMTVXVAQSA-N
    InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL1672054   ChEMBL
casopitant *

CHEMBL2107320   ChEMBL
casopitant mesylate

Casopitant   Wikipedia

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