[(E)-[amino-[4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methoxy]phenyl]methylidene]amino] N-(4-chlorophenyl)carbamate
Formula:C21H15N4O3Cl2F3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
[(E)-[amino-[4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methoxy]phenyl]methylidene]amino] N-(4-chlorophenyl)carbamate is not a drug-like molecule.
| MolName | [(E)-[amino-[4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methoxy]phenyl]methylidene]amino] N-(4-chlorophenyl)carbamate |
| MolecularFormula | C21H15N4O3Cl2F3 |
| Smiles | N/C(/c(cc1)ccc1OCc(ncc(C(F)(F)F)c1)c1Cl)=N/OC(Nc(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C21H15Cl2F3N4O3/c22-14-3-5-15(6-4-14)29-20(31)33-30-19(27)12-1-7-16(8-2-12)32-11-18-17(23)9-13(10-28-18)21(24,25)26/h1-10H,11H2,(H2,27,30)(H,29,31) |
| InChIK | KIAVVJBGQGSKFC-UHFFFAOYSA-N |
| TotalMolweight | 499.275 |
| Molweight | 499.275 |
| MonoisotopicMass | 498.047329 |
| CLogP | 5.5275 |
| CLogS | -6.872 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 346.3 |
| Relative PSA | 0.23751 |
| PolarSurfaceArea | 98.83 |
| Druglikeness | -13.012 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[amino-[4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methoxy]phenyl]methylidene]amino] N-(4-chlorophenyl)carbamate | 2 - [(E)-[amino-[4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methoxy]phenyl]methylidene]amino] N-(4-chlorophenyl)carbamate
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