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Molecule
Netupitant
CAS: 290297-26-6 · C30H32F6N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 290297-26-6
- Molecular Formula
- C30H32F6N4O
- Molecular Mass
- 578.60 g/mol
Identifiers
CAS Registry Number
290297-26-6
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 Key
WAXQNWCZJDTGBU-UHFFFAOYSA-N
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
Names and Synonyms
- Netupitant Common Name
- Benzeneacetamide, N,α,α-trimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]-3,5-bis(trifluoromethyl)- Synonym
- N,α,α-Trimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzeneacetamide Synonym
- Netupitant Synonym
- Ro 67-31898/000 Synonym
- 2-[3,5-Bis(trifluoromethyl)phenyl]-N-[6-(4-methylpiperazin-1-yl)-4-o-tolylpyridin-3-yl]-N-methylisobutyramide Synonym
- 2-[3,5-Bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 578.60 g/mol | CAS Common Chemistry |
| 578.6010000000003 g/mol | RDKit | |
| 578.601 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 |
| 38.46 Ų | chempirical lib | |
| LogP | 6.787020000000006 | RDKit |
| 6.787 | RDKit | |
| Molar Refractivity | 147.0019999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 578.248030964 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
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MW = 578.60 g/mol. Edit any field — others recompute live.
