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Netupitant
CAS: 290297-26-6 | C30H32F6N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
290297-26-6
Molecular Formula:
C30H32F6N4O
Molecular Mass:
578.60 g/mol
Names and Synonyms:
Netupitant
Benzeneacetamide, N,α,α-trimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]-3,5-bis(trifluoromethyl)-
N,α,α-Trimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzeneacetamide
Netupitant
Ro 67-31898/000
2-[3,5-Bis(trifluoromethyl)phenyl]-N-[6-(4-methylpiperazin-1-yl)-4-o-tolylpyridin-3-yl]-N-methylisobutyramide
2-[3,5-Bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide
Identifiers:
SMILES:
Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3
Key Properties
Melting Point
156.2-160.0 °C
CAS Common Chemistry
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 | 578.60 g/mol | CAS Common Chemistry |
| 578.6010000000003 g/mol | RDKit | |
| 578.248030964 g/mol | RDKit | |
| Canonical SMILES | O=C(N(C1=CN=C(C=C1C=2C=CC=CC2C)N3CCN(C)CC3)C)C(C=4C=C(C=C(C4)C(F)(F)F)C(F)(F)F)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WAXQNWCZJDTGBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156.2-160.0 °C | CAS Common Chemistry |
| Name | Netupitant | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 39.68 Ų | RDKit |
| LogP | 6.787020000000006 | RDKit |
| Molar Refractivity | 147.0019999999998 | RDKit |
