chempirical

Rolapitant

C25H26F6N2O2CAS 552292-08-7500.49 g/mol

Open in Covalent MOL file
OOHNHNFFFFFF
Alkyl halideAmideEtherLactamSecondary amine

Properties

Molecular formula
C25H26F6N2O2
Molar mass
500.49 g/mol
Exact mass
500.1898 Da
logP
6.57Crippen estimate
Polar surface area
53.9 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5
Stereocentres
R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
552292-08-7
SMILES
C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(O)=N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey
FIVSJYGQAIEMOC-ZGNKEGEESA-N
InChI
InChI=1S/C25H26F6N2O2/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)/t16-,22-,23-/m1/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 1,7-Diazaspiro[4.5]decan-2-one, 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-, (5S,8S)-
  • (5S,8S)-8-[[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,7-diazaspiro[4.5]decan-2-one
  • (5S,8S)-8-[[[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethyl]oxy]methyl]-8-phenyl-1,7-diazaspiro[4.5]decan-2-one
  • Varubi

Work with Rolapitant

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-(R)-[1-(R)-(3,5-Bis(trifluoromethyl)phenyl)ethoxy]-3-(S)-fluorophenylmorpholine171338-27-532 % similar (2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl)ethoxy]-3-(4-fluorophenyl)morpholine hydrochloride171482-05-631 % similar 2-Methyl-N-[3-(trifluoromethyl)phenyl]propanamide1939-27-130 % similar 2-Chloro-N-(3-(trifluoromethyl)phenyl)acetamide351-38-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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