I1R

4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide

Created: 2023-07-25
Last modified:  2024-06-19

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count1
Bond Count69
Aromatic Bond Count23
2D diagram of I1R
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Chemical Component Summary

Name4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide
Systematic Name (OpenEye OEToolkits)4-chloranyl-~{N}-[4-[5-[[(3~{S})-1-[(3-fluoranyl-2-methyl-phenyl)methyl]piperidin-3-yl]methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzamide
FormulaC29 H28 Cl F N4 O2
Molecular Weight519.01
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1c(F)cccc1CN2CCC[CH](C2)Cc3onc(n3)c4ccc(NC(=O)c5ccc(Cl)cc5)cc4
SMILESOpenEye OEToolkits2.0.7Cc1c(cccc1F)CN2CCCC(C2)Cc3nc(no3)c4ccc(cc4)NC(=O)c5ccc(cc5)Cl
Canonical SMILESCACTVS3.385 Cc1c(F)cccc1CN2CCC[C@H](C2)Cc3onc(n3)c4ccc(NC(=O)c5ccc(Cl)cc5)cc4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(cccc1F)CN2CCC[C@H](C2)Cc3nc(no3)c4ccc(cc4)NC(=O)c5ccc(cc5)Cl
InChIInChI1.06 InChI=1S/C29H28ClFN4O2/c1-19-23(5-2-6-26(19)31)18-35-15-3-4-20(17-35)16-27-33-28(34-37-27)21-9-13-25(14-10-21)32-29(36)22-7-11-24(30)12-8-22/h2,5-14,20H,3-4,15-18H2,1H3,(H,32,36)/t20-/m0/s1
InChIKeyInChI1.06 USLQGCUXEGLWGH-FQEVSTJZSA-N

Related Resource References

Resource NameReference
PubChem 171662159