| CAS Number | 1324003-64-6 |
| Catalog Number | AG009CK6 |
| Chemical Name | S1P1 Agonist III |
| IUPAC Name | 4-methoxy-N-[[4-phenyl-3-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxamide |
| InChI | InChI=1S/C21H16F3N3O3/c1-30-18-9-10-25-12-16(18)19(28)27-20(29)26-14-7-8-15(13-5-3-2-4-6-13)17(11-14)21(22,23)24/h2-12H,1H3,(H2,26,27,28,29) |
| InChI Key | MLDQTQOMWDNTNN-UHFFFAOYSA-N |
| MDL Number | MFCD27991276 |
| Molecular Formula | C21H16F3N3O3 |
| Molecular Weight | 415.3652 |
| SMILES | COC1=CC=NC=C1C(=O)NC(NC1=CC(=C(C=C1)C1=CC=CC=C1)C(F)(F)F)=O |
| Synonyms | S1P1 Agonist III,
TC-G 1006,
1324003-64-6,
CHEMBL1938952,
SCHEMBL20101626,
4088AH,
BDBM50361891,
ZINC72317473,
AKOS024458323,
CS-4219,
NCGC00379192-01,
HY-12835,
FT-0710784,
1-[2-(Trifluoromethyl)-4-biphenylyl]-3-(4-methoxy-3-pyridylcarbonyl)urea,
4-Methoxy-N-((2-(trifluoromethyl)-[1,1'-biphenyl]-4-yl)carbamoyl)nicotinamide,
4-Methoxy-N-[[[2-trifluoromethyl)[1,1'-biphenyl]-4-yl]amino]carbonyl]-3-pyridinecarboxamide,
C21H16F3N3O3,
|
| Complexity | 596 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 415.114g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 415.372g/mol |
| Monoisotopic Mass | 415.114g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 80.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number