(E)-2-cyano-3-[(3E)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C27H23N4O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-[(3E)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-3-[(3E)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C27H23N4O4F3 |
| Smiles | N#C/C(/C(Nc1cccc(C(F)(F)F)c1)=O)=C\C(CC/C1=C\c(cc2)ccc2[N+]([O-])=O)=C1N1CCOCC1 |
| InChI | InChI=1S/C27H23F3N4O4/c28-27(29,30)22-2-1-3-23(16-22)32-26(35)21(17-31)15-20-7-6-19(25(20)33-10-12-38-13-11-33)14-18-4-8-24(9-5-18)34(36)37/h1-5,8-9,14-16H,6-7,10-13H2,(H,32,35) |
| InChIK | FVABYXDNFGEKKN-UHFFFAOYSA-N |
| TotalMolweight | 524.498 |
| Molweight | 524.498 |
| MonoisotopicMass | 524.16714 |
| CLogP | 3.2063 |
| CLogS | -5.594 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 385.27 |
| Relative PSA | 0.21292 |
| PolarSurfaceArea | 111.18 |
| Druglikeness | -13.631 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-cyano-3-[(3E)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide | 2 - (E)-2-cyano-3-[(3E)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
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