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Butanedioic Acid, Compd. With 2,4,6-Trifluoro-N-[6-[(1-Methyl-4-Piperidinyl)Carbonyl]-2-Pyridinyl]Benzamide (1:2)
CAS: 439239-92-6 | C23H24F3N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
439239-92-6
Molecular Formula:
C23H24F3N3O6
Molecular Mass:
495.45 g/mol
Names and Synonyms:
Butanedioic Acid, Compd. With 2,4,6-Trifluoro-N-[6-[(1-Methyl-4-Piperidinyl)Carbonyl]-2-Pyridinyl]Benzamide (1:2)
Butanedioic acid, compd. with 2,4,6-trifluoro-N-[6-[(1-methyl-4-piperidinyl)carbonyl]-2-pyridinyl]benzamide (1:2)
Lasmiditan succinate
LY 683974
Reyvow
LY 573144 hemisuccinate
Identifiers:
SMILES:
CN1CCC(C(=O)c2cccc(N=C(O)c3c(F)cc(F)cc3F)n2)CC1.O=C(O)CCC(=O)O
InChI:
InChI=1S/C19H18F3N3O2.C4H6O4/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22;5-3(6)1-2-4(7)8/h2-4,9-11H,5-8H2,1H3,(H,23,24,27);1-2H2,(H,5,6)(H,7,8)
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 |
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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 | 495.45 g/mol | CAS Common Chemistry |
| 495.4540000000003 g/mol | RDKit | |
| 495.1617201479999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)O.O=C(NC=1N=C(C=CC1)C(=O)C2CCN(C)CC2)C=3C(F)=CC(F)=CC3F | CAS Common Chemistry |
| InChI | InChI=1S/C19H18F3N3O2.C4H6O4/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22;5-3(6)1-2-4(7)8/h2-4,9-11H,5-8H2,1H3,(H,23,24,27);1-2H2,(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=BSBJDZNFPHVNFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanedioic acid, compd. with 2,4,6-trifluoro-N-[6-[(1-methyl-4-piperidinyl)carbonyl]-2-pyridinyl]benzamide (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 140.39000000000001 Ų | RDKit |
| LogP | 3.5955000000000013 | RDKit |
| Molar Refractivity | 118.43590000000009 | RDKit |
