(E)-4-oxo-4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]but-2-enoic acid
Formula:C14H15N4O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-oxo-4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]but-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-oxo-4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]but-2-enoic acid |
| MolecularFormula | C14H15N4O3F3 |
| Smiles | OC(/C=C/C(NC(CC1)CCN1c1nccc(C(F)(F)F)n1)=O)=O |
| InChI | InChI=1S/C14H15F3N4O3/c15-14(16,17)10-3-6-18-13(20-10)21-7-4-9(5-8-21)19-11(22)1-2-12(23)24/h1-3,6,9H,4-5,7-8H2,(H,19,22)(H,23,24) |
| InChIK | DCBSQJJRZGTLMZ-UHFFFAOYSA-N |
| TotalMolweight | 344.292 |
| Molweight | 344.292 |
| MonoisotopicMass | 344.109625 |
| CLogP | 0.7398 |
| CLogS | -2.339 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 244.39 |
| Relative PSA | 0.31151 |
| PolarSurfaceArea | 95.42 |
| Druglikeness | -0.74754 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-4-oxo-4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]but-2-enoic acid | 2 - (E)-4-oxo-4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]but-2-enoic acid
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