[Synonyms]
STK340203
BAS 03614084
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 3-[4-(1,
3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-
phenylpropanamide
Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C3=CC(=NC(=N3)SCCC(=O)NC4=CC=CC=C4)C(F)(F)F
InChI: InChI=1/C21H16F3N3O3S/c22-21(23,
24)18-11-15(13-6-7-16-17(10-13)30-12-29-16)26-20(27-18)31-9-8-19(28)25-
14-4-2-1-3-5-14/h1-7,10-11H,8-9,12H2,(H,25,28)/f/h25H
STK340203
BAS 03614084
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 447.43025 [g/mol] |
| Molecular Formula | C21H16F3N3O3S |
| XLogP | 4.2 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 8 |
| Rotatable Bond Count | 6 |
| Tautomer Count | 2 |
| Exact Mass | 447.086447 |
| MonoIsotopic Mass | 447.086447 |
| Topological Polar Surface Area | 73.3 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 606 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: 3-[4-(1,
3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-
phenylpropanamide
Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C3=CC(=NC(=N3)SCCC(=O)NC4=CC=CC=C4)C(F)(F)F
InChI: InChI=1/C21H16F3N3O3S/c22-21(23,
24)18-11-15(13-6-7-16-17(10-13)30-12-29-16)26-20(27-18)31-9-8-19(28)25-
14-4-2-1-3-5-14/h1-7,10-11H,8-9,12H2,(H,25,28)/f/h25H
