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Rolapitant
CAS: 552292-08-7 | C25H26F6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
552292-08-7
Molecular Formula:
C25H26F6N2O2
Molecular Mass:
500.48 g/mol
Names and Synonyms:
Rolapitant
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
Rolapitant
(5S,8S)-8-[[[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethyl]oxy]methyl]-8-phenyl-1,7-diazaspiro[4.5]decan-2-one
Varubi
Identifiers:
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
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 500.48 g/mol | CAS Common Chemistry |
| 500.483 g/mol | RDKit | |
| 500.189847392 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2(CNC(C=3C=CC=CC3)(COC(C=4C=C(C=C(C4)C(F)(F)F)C(F)(F)F)C)CC2)CC1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=FIVSJYGQAIEMOC-ZGNKEGEESA-N | CAS Common Chemistry |
| Name | Rolapitant | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.85 Ų | RDKit |
| LogP | 6.569800000000005 | RDKit |
| Molar Refractivity | 118.19850000000007 | RDKit |
