MolName : N-[(2,4-difluorophenyl)methyl]-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]piperidine-4-carboxamide |
MolecularFormula : C23H22N3O3F5 |
Smiles : O=C(C1(CCNCC1)NC(/C=C/c1cc(OC(F)(F)F)ccc1)=O)NCc(ccc(F)c1)c1F |
InChI : InChI=1S/C23H22F5N3O3/c24-17-6-5-16(19(25)13-17)14-30-21(33)22(8-10-29-11-9-22)31-20(32)7-4-15-2-1-3-18(12-15)34-23(26,27)28/h1-7,12-13,29H,8-11,14H2,(H,30,33)(H,31,32) |
InChIK : UZNBSPBRBZNBFM-UHFFFAOYSA-N |
TotalMolweight : 483.436 |
Molweight : 483.436 |
MonoisotopicMass : 483.158132 |
CLogP : 3.3699 |
CLogS : -5.09 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 347.27 |
Relative PSA : 0.2029 |
PolarSurfaceArea : 79.46 |
Druglikeness : -4.9565 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55882 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 8 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amides : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |