Rolapitant

C₂₅H₂₆F₆N₂O₂CAS 552292-08-7500.49 g/mol

Open in Covalent MOL file

Alkyl halide Amide Ether Lactam Secondary amine

Properties

Molecular formula: C₂₅H₂₆F₆N₂O₂
Molar mass: 500.49 g/mol
Exact mass: 500.1898 Da
logP: 5.73Crippen estimate
Polar surface area: 50.4 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 5
Stereocentres: R, S, Sin SMILES atom order

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number

552292-08-7

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

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

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.93 (t, J = 1.6 Hz, 1H), 7.81 (d, J = 1.6 Hz, 2H), 7.36 (m, J = 7.7, 1.6 Hz, 2H), 7.36 (m, J = 7.7 Hz, 2H), 7.36 (m, J = 7.7, 1.6 Hz, 1H), 5.90 (br s, 1H), 4.67 (q, J = 7.0 Hz, 1H), 4.04 (s, 2H), 3.07 (s, 2H), 2.30 (t, J = 7.0 Hz, 2H), 2.15 (t, J = 7.0 Hz, 2H), 1.87 (m, J = 7.0 Hz, 2H), 1.80 (m, J = 7.0 Hz, 2H), 1.54 (d, J = 7.0 Hz, 3H), 1.20 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 177.6, 143.2, 141.6, 131.5 (q, J(C,F) = 32.5 Hz), 128.4, 127.2 (q, J(C,F) = 3.8 Hz), 127.0, 126.6, 124.3 (q, J(C,F) = 272.0 Hz), 121.3 (sept, J(C,F) = 3.8 Hz), 81.8, 81.1, 75.5, 68.5, 59.5, 37.2, 37.2, 33.8, 28.2, 22.9.

[M + H]+

[M + H]+ Calcd for C25H27F6N2O2 501.1971

[M + Na]+

[M + Na]+ Calcd for C25H26F6N2NaO2 523.1791

[M − H]−

[M − H]− Calcd for C25H25F6N2O2 499.1826

Elemental analysis

Anal. Calcd for C25H26F6N2O2: C, 60.00; H, 5.24; N, 5.60.

Weigh it out

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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