MolName : 4-[[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]amino]-N-[2-[(4-chlorobenzoyl)amino]ethyl]piperidine-4-carboxamide |
MolecularFormula : C24H25N4O3BrClF |
Smiles : O=C(C1(CCNCC1)NC(/C=C/c(cc1)cc(Br)c1F)=O)NCCNC(c(cc1)ccc1Cl)=O |
InChI : InChI=1S/C24H25BrClFN4O3/c25-19-15-16(1-7-20(19)27)2-8-21(32)31-24(9-11-28-12-10-24)23(34)30-14-13-29-22(33)17-3-5-18(26)6-4-17/h1-8,15,28H,9-14H2,(H,29,33)(H,30,34)(H,31,32) |
InChIK : PGPBBMZZLCBEHQ-UHFFFAOYSA-N |
TotalMolweight : 551.843 |
Molweight : 551.843 |
MonoisotopicMass : 550.078257 |
CLogP : 3.017 |
CLogS : -5.237 |
H Acceptors : 7 |
H Donors : 4 |
TotalSurfaceArea : 378.48 |
Relative PSA : 0.22448 |
PolarSurfaceArea : 99.33 |
Druglikeness : 0.70067 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61765 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 8 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Amides : 3 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |