A1CEV

2-[(9R)-1'-[(1,3-benzoxazol-2-yl)acetyl]-2-(morpholin-4-yl)-8-oxo-5,8-dihydro-4H-spiro[furo[3,4-d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

Created:2025-06-03
Last modified:  2025-09-10

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Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count0
Bond Count88
Aromatic Bond Count21
2D diagram of A1CEV
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Chemical Component Summary

Name2-[(9R)-1'-[(1,3-benzoxazol-2-yl)acetyl]-2-(morpholin-4-yl)-8-oxo-5,8-dihydro-4H-spiro[furo[3,4-d][1,2,4]triazolo[1,5-a]pyrimidine-7,4'-piperidin]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
Systematic Name (OpenEye OEToolkits)2-[1'-[2-(1,3-benzoxazol-2-yl)ethanoyl]-11-morpholin-4-yl-2-oxidanylidene-spiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]ethanamide
FormulaC33 H30 Cl F3 N8 O6
Molecular Weight727.09
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52FC(F)(F)c1ccc(NC(=O)CN2c3nc(nn3C(=O)C3=C2COC23CCN(CC2)C(=O)Cc2nc3ccccc3o2)N2CCOCC2)c(Cl)c1
SMILESCACTVS3.385FC(F)(F)c1ccc(NC(=O)CN2C3=C(C(=O)n4nc(nc24)N5CCOCC5)C6(CCN(CC6)C(=O)Cc7oc8ccccc8n7)OC3)c(Cl)c1
SMILESOpenEye OEToolkits3.1.0.0c1ccc2c(c1)nc(o2)CC(=O)N3CCC4(CC3)C5=C(CO4)N(c6nc(nn6C5=O)N7CCOCC7)CC(=O)Nc8ccc(cc8Cl)C(F)(F)F
Canonical SMILESCACTVS3.385 FC(F)(F)c1ccc(NC(=O)CN2C3=C(C(=O)n4nc(nc24)N5CCOCC5)C6(CCN(CC6)C(=O)Cc7oc8ccccc8n7)OC3)c(Cl)c1
Canonical SMILESOpenEye OEToolkits3.1.0.0 c1ccc2c(c1)nc(o2)CC(=O)N3CCC4(CC3)C5=C(CO4)N(c6nc(nn6C5=O)N7CCOCC7)CC(=O)Nc8ccc(cc8Cl)C(F)(F)F
InChIInChI1.06 InChI=1S/C33H30ClF3N8O6/c34-20-15-19(33(35,36)37)5-6-21(20)38-25(46)17-44-23-18-50-32(28(23)29(48)45-31(44)40-30(41-45)43-11-13-49-14-12-43)7-9-42(10-8-32)27(47)16-26-39-22-3-1-2-4-24(22)51-26/h1-6,15H,7-14,16-18H2,(H,38,46)
InChIKeyInChI1.06 XWNDKRKKZLNIAE-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 176179298