Z2O

{4-[(3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl}acetic acid

Created:2023-03-06
Last modified:  2023-06-07

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count2
Bond Count59
Aromatic Bond Count6
2D diagram of Z2O
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Chemical Component Summary

Name{4-[(3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl}acetic acid
Systematic Name (OpenEye OEToolkits)2-[4-[(3~{S},5~{R})-3-[(4-chloranyl-3-fluoranyl-phenyl)carbamoyl]-5-(hydroxymethyl)piperidin-1-yl]carbonylpiperazin-1-yl]ethanoic acid
FormulaC20 H26 Cl F N4 O5
Molecular Weight456.896
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC(=O)CN1CCN(CC1)C(=O)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1
SMILESCACTVS3.385OC[CH]1C[CH](CN(C1)C(=O)N2CCN(CC2)CC(O)=O)C(=O)Nc3ccc(Cl)c(F)c3
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1NC(=O)C2CC(CN(C2)C(=O)N3CCN(CC3)CC(=O)O)CO)F)Cl
Canonical SMILESCACTVS3.385 OC[C@@H]1C[C@@H](CN(C1)C(=O)N2CCN(CC2)CC(O)=O)C(=O)Nc3ccc(Cl)c(F)c3
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(cc1NC(=O)[C@H]2C[C@H](CN(C2)C(=O)N3CCN(CC3)CC(=O)O)CO)F)Cl
InChIInChI1.06 InChI=1S/C20H26ClFN4O5/c21-16-2-1-15(8-17(16)22)23-19(30)14-7-13(12-27)9-26(10-14)20(31)25-5-3-24(4-6-25)11-18(28)29/h1-2,8,13-14,27H,3-7,9-12H2,(H,23,30)(H,28,29)/t13-,14+/m1/s1
InChIKeyInChI1.06 CDXSZJHTSAQVKF-KGLIPLIRSA-N

Related Resource References

Resource NameReference
PubChem 168268183