9MP

(2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}acetamide

Created:2017-05-19
Last modified:  2017-07-05

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count2
Bond Count75
Aromatic Bond Count16
2D diagram of 9MP
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Chemical Component Summary

Name(2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}acetamide
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[5,6-bis(fluoranyl)-2-[(~{R})-methoxy(phenyl)methyl]benzimidazol-1-yl]-~{N},2-dicyclohexyl-ethanamide
FormulaC29 H35 F2 N3 O2
Molecular Weight495.604
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c43n(C(C(=O)NC1CCCCC1)C2CCCCC2)c(nc3cc(c(c4)F)F)C(OC)c5ccccc5
SMILESCACTVS3.385CO[CH](c1ccccc1)c2nc3cc(F)c(F)cc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5
SMILESOpenEye OEToolkits2.0.6COC(c1ccccc1)c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)NC5CCCCC5)F)F
Canonical SMILESCACTVS3.385 CO[C@H](c1ccccc1)c2nc3cc(F)c(F)cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
Canonical SMILESOpenEye OEToolkits2.0.6 CO[C@H](c1ccccc1)c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5)F)F
InChIInChI1.03 InChI=1S/C29H35F2N3O2/c1-36-27(20-13-7-3-8-14-20)28-33-24-17-22(30)23(31)18-25(24)34(28)26(19-11-5-2-6-12-19)29(35)32-21-15-9-4-10-16-21/h3,7-8,13-14,17-19,21,26-27H,2,4-6,9-12,15-16H2,1H3,(H,32,35)/t26-,27+/m0/s1
InChIKeyInChI1.03 URGAGGFDWSHABX-RRPNLBNLSA-N

Related Resource References

Resource NameReference
PubChem 126962410