9XH

(2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione

Created: 2017-07-26
Last modified:  2018-02-07

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count1
Bond Count71
Aromatic Bond Count18
2D diagram of 9XH
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Chemical Component Summary

Name(2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione
Systematic Name (OpenEye OEToolkits)(2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione
FormulaC29 H30 F2 N4 O2
Molecular Weight504.571
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385N[CH](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C(=O)N4Cc5ccccc5C4
SMILESOpenEye OEToolkits2.0.6c1ccc2c(c1)CN(C2)C(=O)C(CC(=O)N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F)N
Canonical SMILESCACTVS3.385 N[C@@H](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C(=O)N4Cc5ccccc5C4
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc2c(c1)CN(C2)C(=O)[C@H](CC(=O)N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F)N
InChIInChI1.03 InChI=1S/C29H30F2N4O2/c30-24-9-5-20(6-10-24)28(21-7-11-25(31)12-8-21)34-15-13-33(14-16-34)27(36)17-26(32)29(37)35-18-22-3-1-2-4-23(22)19-35/h1-12,26,28H,13-19,32H2/t26-/m0/s1
InChIKeyInChI1.03 ZKIQFLSGMMYCGS-SANMLTNESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1814633
PubChem 56658139
ChEMBL CHEMBL1814633