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Molecule
N-3-Pyridinyl-4-[[3-[[5-(Trifluoromethyl)-2-Pyridinyl]Oxy]Phenyl]Methyl]-1-Piperidinecarboxamide
CAS: 1196109-52-0 · C24H23F3N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1196109-52-0
- Molecular Formula
- C24H23F3N4O2
- Molecular Mass
- 456.47 g/mol
Identifiers
CAS Registry Number
1196109-52-0
SMILES
OC(=Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChI Key
NBOJHRYUGLRASX-UHFFFAOYSA-N
InChI
InChI=1S/C24H23F3N4O2/c25-24(26,27)19-6-7-22(29-15-19)33-21-5-1-3-18(14-21)13-17-8-11-31(12-9-17)23(32)30-20-4-2-10-28-16-20/h1-7,10,14-17H,8-9,11-13H2,(H,30,32)
Names and Synonyms
- N-3-Pyridinyl-4-[[3-[[5-(Trifluoromethyl)-2-Pyridinyl]Oxy]Phenyl]Methyl]-1-Piperidinecarboxamide Systematic Name
- 1-Piperidinecarboxamide, N-3-pyridinyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]- Synonym
- N-3-Pyridinyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-piperidinecarboxamide Synonym
- PF 3845 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 456.47 g/mol | CAS Common Chemistry |
| 456.46800000000013 g/mol | RDKit | |
| 456.468 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=NC=CC1)N2CCC(CC=3C=CC=C(OC4=NC=C(C=C4)C(F)(F)F)C3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C24H23F3N4O2/c25-24(26,27)19-6-7-22(29-15-19)33-21-5-1-3-18(14-21)13-17-8-11-31(12-9-17)23(32)30-20-4-2-10-28-16-20/h1-7,10,14-17H,8-9,11-13H2,(H,30,32) | CAS Common Chemistry |
| InChI Key | InChIKey=NBOJHRYUGLRASX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-3-Pyridinyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-piperidinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 70.84 Ų | RDKit |
| 69.55 Ų | chempirical lib | |
| LogP | 5.787900000000005 | RDKit |
| 5.7879 | RDKit | |
| Molar Refractivity | 117.71680000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 456.177310636 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 = 456.47 g/mol. Edit any field — others recompute live.
