(E)-3-(4-chloro-3-nitrophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C20H17N3O3ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-chloro-3-nitrophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C20H17N3O3ClF3 |
| Smiles | [O-][N+](c(cc(/C=C/C(Nc(cc(C(F)(F)F)cc1)c1N1CCCC1)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C20H17ClF3N3O3/c21-15-6-3-13(11-18(15)27(29)30)4-8-19(28)25-16-12-14(20(22,23)24)5-7-17(16)26-9-1-2-10-26/h3-8,11-12H,1-2,9-10H2,(H,25,28) |
| InChIK | UCIJOCHUGCRCKL-UHFFFAOYSA-N |
| TotalMolweight | 439.82 |
| Molweight | 439.82 |
| MonoisotopicMass | 439.091053 |
| CLogP | 4.16 |
| CLogS | -6.194 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 309.12 |
| Relative PSA | 0.18915 |
| PolarSurfaceArea | 78.16 |
| Druglikeness | -10.562 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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