N-[(2-chlorophenyl)methyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carbothioamide

Formula:C28H31N3OClF3S Mutagenic:none Tumorigenic:none Reproductive Effective:none N-[(2-chlorophenyl)methyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carbothioamide is not a drug-like molecule.

MolName	N-[(2-chlorophenyl)methyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carbothioamide
MolecularFormula	C28H31N3OClF3S
Smiles	O=C(/C=C/c1cc(C(F)(F)F)ccc1)N(CC1)CCC1C(CC1)CCN1C(NCc(cccc1)c1Cl)=S
InChI	InChI=1S/C28H31ClF3N3OS/c29-25-7-2-1-5-23(25)19-33-27(37)35-16-12-22(13-17-35)21-10-14-34(15-11-21)26(36)9-8-20-4-3-6-24(18-20)28(30,31)32/h1-9,18,21-22H,10-17,19H2,(H,33,37)
InChIK	CRRDGJVUWXFJOF-UHFFFAOYSA-N
TotalMolweight	550.087
Molweight	550.087
MonoisotopicMass	549.182843
CLogP	6.4407
CLogS	-6.066
H Acceptors	4
H Donors	1
TotalSurfaceArea	408.76
Relative PSA	0.14581
PolarSurfaceArea	67.67
Druglikeness	-4.1855
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	thio-amide/urea
Shape Index	0.62162
Fragments	1
Non HAtoms	37
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	13
Symmetricatoms	6
Amides	1
StereoCon

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1 - N-[(2-chlorophenyl)methyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carbothioamide | 2 - N-[(2-chlorophenyl)methyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carbothioamide

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