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(NE)-N-[(1R,2R,5R)-2-[4-naphthalen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]hydroxylamine

Formula:C21H16N3O3F3S Mutagenic:none Tumorigenic:none Reproductive Effective:none (NE)-N-[(1R,2R,5R)-2-[4-naphthalen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]hydroxylamine is a drug-like molecule.
MolName(NE)-N-[(1R,2R,5R)-2-[4-naphthalen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]hydroxylamine
MolecularFormulaC21H16N3O3F3S
SmilesO/N=C(\C1)/[C@H](OC2)O[C@H]2[C@@H]1Sc1nc(-c2cc3ccccc3cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H16F3N3O3S/c22-21(23,24)18-9-14(13-6-5-11-3-1-2-4-12(11)7-13)25-20(26-18)31-17-8-15(27-28)19-29-10-16(17)30-19/h1-7,9,16-17,19,28H,8,10H2/b27-15+/t16-,17-,19-/m1/s1
InChIKCRCGPAKBIIZFSD-YIVQROSPSA-N
TotalMolweight447.436
Molweight447.436
MonoisotopicMass447.086446
CLogP4.7329
CLogS-6.043
H Acceptors6
H Donors1
TotalSurfaceArea299.43
Relative PSA0.28067
PolarSurfaceArea102.13
Druglikeness-5.368
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.48387
Fragments1
Non HAtoms31
NonCHAtoms10
Electronegative Atoms10
StereoCenters3
Rotatable Bond4
Rings Closures5
Small Rings6
Aromatic Rings3
Aromatic Atoms16
Sp3Atoms10
Symmetricatoms2
Aromatic Nitrogens2
StereoConthis enantiomer

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