
API0232870
Rolapitant Hydrochloride
Roflumilast is used to treat chronic obstructive pulmonary disease (COPD).
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CAS No.
914462-92-3
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Synonyms
Rolapitant hydrochloride; Rolapitant hydrochloride hydrate; Rolapitant HCl
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CHEMBL ID
CHEMBL3707330
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Indications
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Molecule Type
Small molecule
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Compound CID
16203739
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Molecular Weight (g/mol)
555
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Molecular Formula
C25H29ClF6N2O3
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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
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InChIKey
GZQWMYVDLCUBQX-WVZIYJGPSA-N
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SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)C4=CC=CC=C4.O.Cl
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IUPAC Name
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;hydrate;hydrochloride
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Exact Mass (Da)
554.1770895
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Monoisotopic Mass (Da)
554.1770895
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