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Lotilaner
CAS: 1369852-71-0 | C20H14Cl3F6N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1369852-71-0
Molecular Formula:
C20H14Cl3F6N3O3S
Molecular Mass:
596.76 g/mol
Names and Synonyms:
Lotilaner
Credelio
2-Thiophenecarboxamide, 5-[(5S)-4,5-dihydro-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-3-isoxazolyl]-3-methyl-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]-
5-[(5S)-4,5-Dihydro-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-3-isoxazolyl]-3-methyl-N-[2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl]-2-thiophenecarboxamide
Lotilaner
Identifiers:
SMILES:
Cc1cc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(O)=NCC(F)(F)F
InChI:
InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)/t18-/m0/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 | 596.76 g/mol | CAS Common Chemistry |
| 596.7640000000002 g/mol | RDKit | |
| 594.972564668 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC(=O)NCC(F)(F)F)C=1SC(=CC1C)C2=NOC(C3=CC(Cl)=C(Cl)C(Cl)=C3)(C2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HDKWFBCPLKNOCK-SFHVURJKSA-N | CAS Common Chemistry |
| Name | Lotilaner | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.28 Ų | RDKit |
| LogP | 6.847520000000005 | RDKit |
| Molar Refractivity | 123.81900000000007 | RDKit |
