I29

[(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone

Created: 2013-03-08
Last modified:  2013-08-07

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count2
Bond Count74
Aromatic Bond Count12
2D diagram of I29
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Chemical Component Summary

Name[(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
Systematic Name (OpenEye OEToolkits)[(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-imidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
FormulaC27 H34 Cl2 N4 O3 S
Molecular Weight565.555
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2ccc(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)C
SMILESCACTVS3.370CC1=N[C](C)(c2ccc(Cl)cc2)[C](C)(N1C(=O)N3CCN(CCC[S](C)(=O)=O)CC3)c4ccc(Cl)cc4
SMILESOpenEye OEToolkits1.7.6CC1=NC(C(N1C(=O)N2CCN(CC2)CCCS(=O)(=O)C)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl
Canonical SMILESCACTVS3.370 CC1=N[C@@](C)(c2ccc(Cl)cc2)[C@](C)(N1C(=O)N3CCN(CCC[S](C)(=O)=O)CC3)c4ccc(Cl)cc4
Canonical SMILESOpenEye OEToolkits1.7.6 CC1=N[C@@]([C@@](N1C(=O)N2CCN(CC2)CCCS(=O)(=O)C)(C)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl
InChIInChI1.03 InChI=1S/C27H34Cl2N4O3S/c1-20-30-26(2,21-6-10-23(28)11-7-21)27(3,22-8-12-24(29)13-9-22)33(20)25(34)32-17-15-31(16-18-32)14-5-19-37(4,35)36/h6-13H,5,14-19H2,1-4H3/t26-,27+/m0/s1
InChIKeyInChI1.03 MCLBNCWBALNIBY-RRPNLBNLSA-N

Related Resource References

Resource NameReference
PubChem 71763144
ChEMBL CHEMBL2407613