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Molecule
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
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Basic Information
- CAS Registry Number
- 439239-92-6
- Molecular Formula
- C23H24F3N3O6
- Molecular Mass
- 495.45 g/mol
Identifiers
CAS Registry Number
439239-92-6
SMILES
CN1CCC(C(=O)c2cccc(N=C(O)c3c(F)cc(F)cc3F)n2)CC1.O=C(O)CCC(=O)O
InChI Key
BSBJDZNFPHVNFG-UHFFFAOYSA-N
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)
Names and Synonyms
- Butanedioic Acid, Compd. With 2,4,6-Trifluoro-N-[6-[(1-Methyl-4-Piperidinyl)Carbonyl]-2-Pyridinyl]Benzamide (1:2) Synonym
- Butanedioic acid, compd. with 2,4,6-trifluoro-N-[6-[(1-methyl-4-piperidinyl)carbonyl]-2-pyridinyl]benzamide (1:2) Synonym
- Lasmiditan succinate Synonym
- LY 683974 Synonym
- Reyvow Synonym
- LY 573144 hemisuccinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 495.45 g/mol | CAS Common Chemistry |
| 495.4540000000003 g/mol | RDKit | |
| 495.454 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 |
| 140.39 Ų | RDKit | |
| 139.63 Ų | chempirical lib | |
| LogP | 3.5955000000000013 | RDKit |
| 3.5955 | RDKit | |
| 3.49 | chempirical lib | |
| Molar Refractivity | 118.43590000000009 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 495.1617201479999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 495.45 g/mol. Edit any field — others recompute live.
