(E)-1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one

Formula:C29H22N2O4F6 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one is not a drug-like molecule.

MolName	(E)-1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one
MolecularFormula	C29H22N2O4F6
Smiles	[O-][N+](c(cc(cc1)C(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=O)c1N(CC1)CCC1C(c1ccccc1)=O)=O
InChI	InChI=1S/C29H22F6N2O4/c30-28(31,32)22-14-18(15-23(17-22)29(33,34)35)6-9-26(38)21-7-8-24(25(16-21)37(40)41)36-12-10-20(11-13-36)27(39)19-4-2-1-3-5-19/h1-9,14-17,20H,10-13H2
InChIK	BXRXWQJXOXWURF-UHFFFAOYSA-N
TotalMolweight	576.492
Molweight	576.492
MonoisotopicMass	576.148376
CLogP	5.7347
CLogS	-8.324
H Acceptors	6
TotalSurfaceArea	401.71
Relative PSA	0.14949
PolarSurfaceArea	83.2
Druglikeness	-7.0668
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.5122
Fragments	1
Non HAtoms	41
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	9
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	9
Symmetricatoms	12
Amines	1
Aromatic Amines	1
AcidicOxygens	1
StereoCon

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1 - (E)-1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one | 2 - (E)-1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one

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