VCH

(1~{R})-2-ethanoyl-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide

Created: 2021-05-05
Last modified:  2022-03-16

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count1
Bond Count55
Aromatic Bond Count12
2D diagram of VCH
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Chemical Component Summary

Name(1~{R})-2-ethanoyl-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
Systematic Name (OpenEye OEToolkits)(1~{R})-2-ethanoyl-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
FormulaC21 H18 F6 N2 O5 S
Molecular Weight524.433
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(=O)N1Cc2cc(ccc2[CH]1C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S](C)(=O)=O
SMILESOpenEye OEToolkits2.0.7CC(=O)N1Cc2cc(ccc2C1C(=O)Nc3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)C
Canonical SMILESCACTVS3.385 CC(=O)N1Cc2cc(ccc2[C@@H]1C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S](C)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(=O)N1Cc2cc(ccc2[C@@H]1C(=O)Nc3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)C
InChIInChI1.03 InChI=1S/C21H18F6N2O5S/c1-11(30)29-10-12-9-15(35(2,33)34)7-8-16(12)17(29)18(31)28-14-5-3-13(4-6-14)19(32,20(22,23)24)21(25,26)27/h3-9,17,32H,10H2,1-2H3,(H,28,31)/t17-/m1/s1
InChIKeyInChI1.03 QYYZXEPEVBXNNA-QGZVFWFLSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4864604
PubChem 129205086
ChEMBL CHEMBL4864604