| CAS Number | 2029049-79-2 |
| Catalog Number | AG01EPRB(AGN-PC-3H472B) |
| Chemical Name | N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]amino]propyl]-4-(trifluoromethoxy)-benzamide |
| IUPAC Name | N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide |
| InChI | InChI=1S/C21H21F3N2O3/c22-21(23,24)29-16-10-8-15(9-11-16)20(28)25-13-12-19(27)26-18-7-3-5-14-4-1-2-6-17(14)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,25,28)(H,26,27)/t18-/m1/s1 |
| InChI Key | SGNRHEDBLPGDDC-GOSISDBHSA-N |
| MDL Number | MFCD30489750 |
| Molecular Formula | C21H21F3N2O3 |
| Molecular Weight | 406.3982 |
| SMILES | O=C(CCNC(C1=CC=C(C=C1)OC(F)(F)F)=O)N[C@@H]1CCCC2=CC=CC=C12 |
| Synonyms | ML390,
CHEMBL3184132,
2029049-79-2,
BDBM50201636,
ML-390,
s8382,
ZINC169340548,
CS-5978,
HY-100688,
BRD-K65290449-001-01-1,
Q27463267,
MLJ,
N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydro-1-naphthalenyl]amino]propyl]-4-(trifluoromethoxy)-benzamide,
~{n}-[3-Oxidanylidene-3-[[(1~{r})-1,2,3,4-Tetrahydronaphthalen-1-Yl]amino]propyl]-4-(Trifluoromethyloxy)benzamide,
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| Complexity | 562 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 406.150427g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 406.4g/mol |
| Monoisotopic Mass | 406.150427g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 67.4Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number