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Molecule
Pimavanserin
CAS: 706779-91-1 · C25H34FN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 706779-91-1
- Molecular Formula
- C25H34FN3O2
- Molecular Mass
- 427.56 g/mol
Identifiers
CAS Registry Number
706779-91-1
SMILES
CC(C)COc1ccc(CN=C(O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChI Key
RKEWSXXUOLRFBX-UHFFFAOYSA-N
InChI
InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
Names and Synonyms
- Pimavanserin Common Name
- Urea, N-[(4-fluorophenyl)methyl]-N-(1-methyl-4-piperidinyl)-N′-[[4-(2-methylpropoxy)phenyl]methyl]- Synonym
- N-[(4-Fluorophenyl)methyl]-N-(1-methyl-4-piperidinyl)-N′-[[4-(2-methylpropoxy)phenyl]methyl]urea Synonym
- Pimavanserin Synonym
- N-(4-Fluorobenzyl)-N-(1-methylpiperidin-4-yl)-N′-[[4-(2-methylpropyloxy)phenyl]methyl]carbamide Synonym
- Nuplazid Synonym
- 1-[(4-Fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea Synonym
- 1-(4-Fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.56 g/mol | CAS Common Chemistry |
| 427.5640000000002 g/mol | RDKit | |
| 427.564 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC1=CC=C(OCC(C)C)C=C1)N(CC2=CC=C(F)C=C2)C3CCN(C)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30) | CAS Common Chemistry |
| InChI Key | InChIKey=RKEWSXXUOLRFBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pimavanserin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.300000000000004 Ų | RDKit |
| 48.3 Ų | RDKit | |
| 47.84 Ų | chempirical lib | |
| LogP | 4.870900000000004 | RDKit |
| 4.8709 | RDKit | |
| Molar Refractivity | 123.00480000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.48 | RDKit |
| Exact Mass | 427.263505548 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 |
|---|
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 = 427.56 g/mol. Edit any field — others recompute live.
