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Molecule
Lasmiditan
CAS: 439239-90-4 · C19H18F3N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 439239-90-4
- Molecular Formula
- C19H18F3N3O2
- Molecular Mass
- 377.37 g/mol
Identifiers
CAS Registry Number
439239-90-4
SMILES
CN1CCC(C(=O)c2cccc(N=C(O)c3c(F)cc(F)cc3F)n2)CC1
InChI Key
XEDHVZKDSYZQBF-UHFFFAOYSA-N
InChI
InChI=1S/C19H18F3N3O2/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/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)
Names and Synonyms
- Lasmiditan Synonym
- Benzamide, 2,4,6-trifluoro-N-[6-[(1-methyl-4-piperidinyl)carbonyl]-2-pyridinyl]- Synonym
- 2,4,6-Trifluoro-N-[6-[(1-methyl-4-piperidinyl)carbonyl]-2-pyridinyl]benzamide Synonym
- Lasmiditan Synonym
- COL 144 Synonym
- LY 573144 Synonym
- 2,4,6-Trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl]benzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 377.37 g/mol | CAS Common Chemistry |
| 377.3660000000001 g/mol | RDKit | |
| 377.366 g/mol | RDKit | |
| Canonical SMILES | 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/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/h2-4,9-11H,5-8H2,1H3,(H,23,24,27) | CAS Common Chemistry |
| InChI Key | InChIKey=XEDHVZKDSYZQBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255 °C | CAS Common Chemistry |
| Name | Lasmiditan | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.79 Ų | RDKit |
| 65.03 Ų | chempirical lib | |
| LogP | 3.6597000000000017 | RDKit |
| 3.6597 | RDKit | |
| 3.45 | chempirical lib | |
| Molar Refractivity | 93.93030000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 377.135111476 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 |
|---|
200 ppm
180
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20
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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 = 377.37 g/mol. Edit any field — others recompute live.
