[Synonyms]
[Structure]
![3-[4-(1,,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfan](/file/upload/dataimg/117/1166222.png)
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 3-[4-(1,
3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(2S,
4S)-2,4-dimethylpiperidin-1-yl]propan-1-one
Canonical SMILES: CC1CCN(C(C1)C)C(=O)CCSC2=NC(=CC(=N2)C(F)(F)F)C3=CC4=C(C=C3)OCO4
Isomeric SMILES: C[C@H]1CCN([C@H](C1)C)C(=O)CCSC2=NC(=CC(=N2)C(F)(F)F)C3=CC4=C(C=C3)OCO4
InChI: InChI=1/C22H24F3N3O3S/c1-13-5-7-28(14(2)9-13)20(29)6-8-32-21-26-16(11-19
(27-21)22(23,24)25)15-3-4-17-18(10-15)31-12-30-17/h3-4,10-11,13-14H,5-9,
12H2,1-2H3/t13-,14-/m0/s1
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 467.50447 [g/mol] |
| Molecular Formula | C22H24F3N3O3S |
| XLogP | 4.6 |
| H-Bond Donor | 0 |
| H-Bond Acceptor | 8 |
| Rotatable Bond Count | 5 |
| Exact Mass | 467.149047 |
| MonoIsotopic Mass | 467.149047 |
| Topological Polar Surface Area | 64.6 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 656 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 2 |
| 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-1-[(2S,
4S)-2,4-dimethylpiperidin-1-yl]propan-1-one
Canonical SMILES: CC1CCN(C(C1)C)C(=O)CCSC2=NC(=CC(=N2)C(F)(F)F)C3=CC4=C(C=C3)OCO4
Isomeric SMILES: C[C@H]1CCN([C@H](C1)C)C(=O)CCSC2=NC(=CC(=N2)C(F)(F)F)C3=CC4=C(C=C3)OCO4
InChI: InChI=1/C22H24F3N3O3S/c1-13-5-7-28(14(2)9-13)20(29)6-8-32-21-26-16(11-19
(27-21)22(23,24)25)15-3-4-17-18(10-15)31-12-30-17/h3-4,10-11,13-14H,5-9,
12H2,1-2H3/t13-,14-/m0/s1
