(E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-4-oxobut-2-enoic acid
Formula:C14H13N3O3ClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
(E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-4-oxobut-2-enoic acid |
| MolecularFormula | C14H13N3O3ClF3 |
| Smiles | OC(/C=C/C(N(CC1)CCN1c(ncc(C(F)(F)F)c1)c1Cl)=O)=O |
| InChI | InChI=1S/C14H13ClF3N3O3/c15-10-7-9(14(16,17)18)8-19-13(10)21-5-3-20(4-6-21)11(22)1-2-12(23)24/h1-2,7-8H,3-6H2,(H,23,24) |
| InChIK | PKHDKPNVSFNUBY-UHFFFAOYSA-N |
| TotalMolweight | 363.722 |
| Molweight | 363.722 |
| MonoisotopicMass | 363.059753 |
| CLogP | 1.5094 |
| CLogS | -2.534 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 247.39 |
| Relative PSA | 0.23142 |
| PolarSurfaceArea | 73.74 |
| Druglikeness | -0.76166 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-4-oxobut-2-enoic acid | 2 - (E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-4-oxobut-2-enoic acid
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