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(E)-4,4,4-trifluoro-3-[2-(4-fluorophenyl)-2-oxoethoxy]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile

Formula:C19H16N4O2F4 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4,4,4-trifluoro-3-[2-(4-fluorophenyl)-2-oxoethoxy]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile is a drug-like molecule.
MolName(E)-4,4,4-trifluoro-3-[2-(4-fluorophenyl)-2-oxoethoxy]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
MolecularFormulaC19H16N4O2F4
SmilesN#C/C(/c1nnc2n1CCCCC2)=C(/C(F)(F)F)\OCC(c(cc1)ccc1F)=O
InChIInChI=1S/C19H16F4N4O2/c20-13-7-5-12(6-8-13)15(28)11-29-17(19(21,22)23)14(10-24)18-26-25-16-4-2-1-3-9-27(16)18/h5-8H,1-4,9,11H2
InChIKKDWDJMMEHNXCNZ-UHFFFAOYSA-N
TotalMolweight408.354
Molweight408.354
MonoisotopicMass408.120938
CLogP3.6013
CLogS-3.175
H Acceptors6
TotalSurfaceArea296.99
Relative PSA0.22024
PolarSurfaceArea80.8
Druglikeness-14.655
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.51724
Fragments1
Non HAtoms29
NonCHAtoms10
Electronegative Atoms10
Rotatable Bond6
Rings Closures3
Small Rings3
Aromatic Rings2
Aromatic Atoms11
Sp3Atoms8
Symmetricatoms4
Aromatic Nitrogens3
StereoCon

Request More Details | (E)-4,4,4-trifluoro-3-[2-(4-fluorophenyl)-2-oxoethoxy]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile


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