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Molecule
Aprepitant
CAS: 170729-80-3 · C23H21F7N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 170729-80-3
- Molecular Formula
- C23H21F7N4O3
- Molecular Mass
- 534.43 g/mol
Identifiers
CAS Registry Number
170729-80-3
SMILES
C[C@@H](O[C@H]1OCCN(Cc2nc(O)n[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
ATALOFNDEOCMKK-OITMNORJSA-N
InChI
InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
Names and Synonyms
- Aprepitant Common Name
- 3H-1,2,4-Triazol-3-one, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro- Synonym
- 3H-1,2,4-Triazol-3-one, 5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-, [2R-[2α(R*),3α]]- Synonym
- 5-[[(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one Synonym
- L 754030 Synonym
- MK 869 Synonym
- Aprepitant Synonym
- MK 0869 Synonym
- Emend Synonym
- ONO 7436 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 534.43 g/mol | CAS Common Chemistry |
| 534.4320000000001 g/mol | RDKit | |
| 534.432 g/mol | RDKit | |
| Canonical SMILES | O=C1NN=C(N1)CN2CCOC(OC(C=3C=C(C=C(C3)C(F)(F)F)C(F)(F)F)C)C2C4=CC=C(F)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ATALOFNDEOCMKK-OITMNORJSA-N | CAS Common Chemistry |
| Melting Point | 255 °C | CAS Common Chemistry |
| Name | Aprepitant | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.5 Ų | RDKit |
| 78.45 Ų | chempirical lib | |
| LogP | 5.364400000000004 | RDKit |
| 5.3644 | RDKit | |
| 5.21 | chempirical lib | |
| Molar Refractivity | 113.28450000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3913 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 534.150188072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 534.43 g/mol. Edit any field — others recompute live.
