Y1K

4-{(1P)-5'-chloro-6-fluoro-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonyl}-1-methylpiperazin-2-one

Created:2023-06-09
Last modified:  2024-12-18

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count60
Aromatic Bond Count12
2D diagram of Y1K
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Chemical Component Summary

Name4-{(1P)-5'-chloro-6-fluoro-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonyl}-1-methylpiperazin-2-one
Systematic Name (OpenEye OEToolkits)4-[3-[5-chloranyl-4-methyl-2-[(4-methyl-5-oxidanylidene-1~{H}-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluoranyl-phenyl]carbonyl-1-methyl-piperazin-2-one
FormulaC23 H23 Cl F N5 O4
Molecular Weight487.911
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1CN(CCN1C)C(=O)c1cc(c2cc(Cl)c(C)cc2OCC2=NNC(=O)N2C)c(F)cc1
SMILESCACTVS3.385CN1CCN(CC1=O)C(=O)c2ccc(F)c(c2)c3cc(Cl)c(C)cc3OCC4=NNC(=O)N4C
SMILESOpenEye OEToolkits2.0.7Cc1cc(c(cc1Cl)c2cc(ccc2F)C(=O)N3CCN(C(=O)C3)C)OCC4=NNC(=O)N4C
Canonical SMILESCACTVS3.385 CN1CCN(CC1=O)C(=O)c2ccc(F)c(c2)c3cc(Cl)c(C)cc3OCC4=NNC(=O)N4C
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(c(cc1Cl)c2cc(ccc2F)C(=O)N3CCN(C(=O)C3)C)OCC4=NNC(=O)N4C
InChIInChI1.06 InChI=1S/C23H23ClFN5O4/c1-13-8-19(34-12-20-26-27-23(33)29(20)3)16(10-17(13)24)15-9-14(4-5-18(15)25)22(32)30-7-6-28(2)21(31)11-30/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,27,33)
InChIKeyInChI1.06 BBHMKMJQEYDGCR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 126650833