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Chemistry, part 1

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Concept information

... > chemical entity > molecular entity > polyatomic entity > heteroatomic molecular entity > addition compound > hydrate > rolapitant hydrochloride hydrate

Preferred term

rolapitant hydrochloride hydrate  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C25H29ClF6N2O3

has_part

has_role

inchi

  • InChI=1S/C25H26F6N2O2.ClH.H2O/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22;;/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34);1H;1H2/t16-,22-,23-;;/m1../s1

inchikey

  • GZQWMYVDLCUBQX-WVZIYJGPSA-N

mass

  • 554.954

monoisotopicmass

  • 554.17709

smiles

  • C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C.O.Cl

subset

  • 3_STAR

synonym EXACT

  • (5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-2-oxo-8-phenyl-1,7-diazaspiro[4.5]decan-7-ium chloride--water (1/1)
  • (5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one hydrochloride--water (1/1)

synonym RELATED

  • (5S,8S)-8-(((1R)-1-(3,5-bis(Trifluoromethyl)phenyl)ethoxy)methyl)-8-phenyl-1,7-diazaspiro(4.5)decan-2-one monohydrochloride monohydrate
  • Rolapitant HCl
  • rolapitant.HCl.H2O
  • Rolapitant hydrochloride
  • rolapitant monohydrochloride monohydrate
  • Sch 619734
  • SCH619734
  • VARUBI

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:90911

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