2-METHYL-N-(2-METHYL-5-(((1,3-BIS((PERFLUORO-9-METHYLDECYL)ETHYLTHIO)-2-PROPOXY)CARBONYL)AMINO)PHENYL)-1-AZIRIDINECARBOXAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00880960

Structure

InChI Key KGMRHDNQVLRBQY-UHFFFAOYSA-N
Smiles CC1CN1C(=O)NC1=C(C)C=CC(NC(=O)OC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)=C1
InChI
InChI=1S/C41H27F46N3O3S2/c1-13-3-4-15(9-17(13)89-18(91)90-10-14(90)2)88-19(92)93-16(11-94-7-5-20(42,43)24(48,49)28(56,57)32(64,65)36(72,73)34(68,69)30(60,61)26(52,53)22(46,38(76,77)78)39(79,80)81)12-95-8-6-21(44,45)25(50,51)29(58,59)33(66,67)37(74,75)35(70,71)31(62,63)27(54,55)23(47,40(82,83)84)41(85,86)87/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,88,92)(H,89,91)

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H27F46N3O3S2
Molecular Weight 1547.08
AlogP 19.25
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 29.0
Polar Surface Area 77.42
Heavy Atoms 95.0

Cross References

Resources Reference
CAS NUMBER 72779-04-5
NORMAN SUSDAT
PubChem 85981964
CONTENTS