4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
Formula:C25H23N3OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide |
| MolecularFormula | C25H23N3OF3 |
| Smiles | O=C(c1ccc(C[NH+](CC2)Cc3c2cccc3)cc1)N/N=C\c1c(C(F)(F)F)cccc1 |
| InChI | InChI=1S/C25H22F3N3O/c26-25(27,28)23-8-4-3-6-21(23)15-29-30-24(32)20-11-9-18(10-12-20)16-31-14-13-19-5-1-2-7-22(19)17-31/h1-12,15H,13-14,16-17H2,(H,30,32)/p+1 |
| InChIK | UZCLVIZXKGZOSK-UHFFFAOYSA-O |
| TotalMolweight | 438.472 |
| Molweight | 438.472 |
| MonoisotopicMass | 438.179321 |
| CLogP | 3.077 |
| CLogS | -5.685 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 342.09 |
| Relative PSA | 0.15668 |
| PolarSurfaceArea | 45.9 |
| Druglikeness | -3.2441 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide | 2 - 4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
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