IIG

N-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide

Created:2008-12-10
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count60
Aromatic Bond Count6
2D diagram of IIG

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Chemical Component Summary

NameN-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
Systematic Name (OpenEye OEToolkits)N-cyclopropyl-N-(4-cyclopropyl-4-hydroxy-cyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxy-propan-2-yl]benzamide
FormulaC22 H28 F3 N O3
Molecular Weight411.458
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C3CCC(O)(C2CC2)CC3)C4CC4)C
SMILESCACTVS3.341C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)[CH]3CC[C](O)(CC3)C4CC4)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0CC(c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(C4CC4)O)(C(F)(F)F)O
Canonical SMILESCACTVS3.341 C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@](O)(CC3)C4CC4)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@](c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(C4CC4)O)(C(F)(F)F)O
InChIInChI1.03 InChI=1S/C22H28F3NO3/c1-20(28,22(23,24)25)15-4-2-14(3-5-15)19(27)26(17-8-9-17)18-10-12-21(29,13-11-18)16-6-7-16/h2-5,16-18,28-29H,6-13H2,1H3/t18-,20-,21+/m0/s1
InChIKeyInChI1.03 SWXZIRVTPISJMP-SESVDKBCSA-N