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Molecule
Adx 47273
CAS: 851881-60-2 · C20H17F2N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 851881-60-2
- Molecular Formula
- C20H17F2N3O2
- Molecular Mass
- 369.37 g/mol
Identifiers
CAS Registry Number
851881-60-2
SMILES
O=C(c1ccc(F)cc1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1
InChI Key
VXQCCZHCFBHTTD-HNNXBMFYSA-N
InChI
InChI=1S/C20H17F2N3O2/c21-16-7-3-13(4-8-16)18-23-19(27-24-18)15-2-1-11-25(12-15)20(26)14-5-9-17(22)10-6-14/h3-10,15H,1-2,11-12H2/t15-/m0/s1
Names and Synonyms
- Adx 47273 Common Name
- Methanone, (4-fluorophenyl)[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl]- Synonym
- Piperidine, 1-(4-fluorobenzoyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-, (3S)- Synonym
- (4-Fluorophenyl)[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl]methanone Synonym
- ADX 47273 Synonym
- (4-Fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.37 g/mol | CAS Common Chemistry |
| 369.37100000000004 g/mol | RDKit | |
| 369.371 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)N2CCCC(C3=NC(=NO3)C=4C=CC(F)=CC4)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H17F2N3O2/c21-16-7-3-13(4-8-16)18-23-19(27-24-18)15-2-1-11-25(12-15)20(26)14-5-9-17(22)10-6-14/h3-10,15H,1-2,11-12H2/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VXQCCZHCFBHTTD-HNNXBMFYSA-N | CAS Common Chemistry |
| Name | ADX 47273 | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 59.230000000000004 Ų | RDKit |
| 59.23 Ų | RDKit | |
| 54.03 Ų | chempirical lib | |
| LogP | 4.034600000000004 | RDKit |
| 4.0346 | RDKit | |
| Molar Refractivity | 93.97050000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 369.128883224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 369.37 g/mol. Edit any field — others recompute live.
