[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