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5-[[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide

Formula:C27H22N6O4ClF7S Mutagenic:none Tumorigenic:high Reproductive Effective:low 5-[[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide is not a drug-like molecule.
MolName5-[[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
MolecularFormulaC27H22N6O4ClF7S
SmilesO=C(C1=NOC(CN(CCNc(ncc(C(F)(F)F)c2)c2Cl)S(c(cc2)ccc2F)(=O)=O)C1)N/N=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22ClF7N6O4S/c28-22-11-18(27(33,34)35)14-37-24(22)36-9-10-41(46(43,44)21-7-5-19(29)6-8-21)15-20-12-23(40-45-20)25(42)39-38-13-16-1-3-17(4-2-16)26(30,31)32/h1-8,11,13-14,20H,9-10,12,15H2,(H,36,37)(H,39,42)/t20-/m1/s1
InChIKBJPIGQCNFFVNGY-HXUWFJFHSA-N
TotalMolweight695.015
Molweight695.015
MonoisotopicMass694.099997
CLogP5.6952
CLogS-7.045
H Acceptors10
H Donors2
TotalSurfaceArea463.55
Relative PSA0.24179
PolarSurfaceArea133.73
Druglikeness1.069
Mutagenicnone
Tumorigenichigh
Reproductive Effectivelow
Irritanthigh
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.52174
Fragments1
Non HAtoms46
NonCHAtoms19
Electronegative Atoms19
StereoCenters1
Rotatable Bond12
Rings Closures4
Small Rings4
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms9
Symmetricatoms9
Amides1
Aromatic Nitrogens1
BasicNitrogens1
StereoConracemate

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