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Cinacalcet
CAS: 226256-56-0 | C22H22F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
226256-56-0
Molecular Formula:
C22H22F3N
Molecular Mass:
357.42 g/mol
Names and Synonyms:
Cinacalcet
1-Naphthalenemethanamine, α-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-, (αR)-
(αR)-α-Methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-1-naphthalenemethanamine
Cinacalcet
AMG 073
N-[(1R)-1-(1-Naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
Parareg
Identifiers:
SMILES:
C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChI:
InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1
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 | 357.42 g/mol | CAS Common Chemistry |
| 357.41900000000004 g/mol | RDKit | |
| 357.17043436399996 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(C1)CCCNC(C2=CC=CC=3C=CC=CC32)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VDHAWDNDOKGFTD-MRXNPFEDSA-N | CAS Common Chemistry |
| Name | Cinacalcet | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 6.142000000000005 | RDKit |
| Molar Refractivity | 100.13070000000003 | RDKit |
