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Enzalutamide
CAS: 915087-33-1 | C21H16F4N4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
915087-33-1
Molecular Formula:
C21H16F4N4O2S
Molecular Mass:
464.44 g/mol
Names and Synonyms:
Enzalutamide
Benzamide, 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluoro-N-methyl-
4-[3-[4-Cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluoro-N-methylbenzamide
MDV 3100
Enzalutamide
Xtandi
S-Enzalutamide
Identifiers:
SMILES:
CN=C(O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChI:
InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)
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 | 464.44 g/mol | CAS Common Chemistry |
| 464.44400000000013 g/mol | RDKit | |
| 464.09300963199996 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1C(F)(F)F)N2C(=O)C(N(C3=CC=C(C(=O)NC)C(F)=C3)C2=S)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30) | CAS Common Chemistry |
| InChI Key | InChIKey=WXCXUHSOUPDCQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Enzalutamide | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.93 Ų | RDKit |
| LogP | 4.567280000000003 | RDKit |
| Molar Refractivity | 114.29080000000005 | RDKit |
