3PJ

N-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide

Created:2010-10-29
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count1
Bond Count72
Aromatic Bond Count12
2D diagram of 3PJ

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Chemical Component Summary

NameN-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
SynonymsN-((1r,4S)-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl)-N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
Systematic Name (OpenEye OEToolkits)N-[4-(3-azanyl-3-oxo-propyl)-4-phenyl-cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxy-propan-2-yl]benzamide
FormulaC28 H33 F3 N2 O3
Molecular Weight502.568
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C2CC2)C4CCC(c3ccccc3)(CC4)CCC(=O)N)C
SMILESCACTVS3.370C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)[CH]3CC[C](CC3)(CCC(N)=O)c4ccccc4)C(F)(F)F
SMILESOpenEye OEToolkits1.7.0CC(c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(CCC(=O)N)c4ccccc4)(C(F)(F)F)O
Canonical SMILESCACTVS3.370 C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@H]3CC[C@](CC3)(CCC(N)=O)c4ccccc4)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.0 C[C@](c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(CCC(=O)N)c4ccccc4)(C(F)(F)F)O
InChIInChI1.03 InChI=1S/C28H33F3N2O3/c1-26(36,28(29,30)31)20-9-7-19(8-10-20)25(35)33(22-11-12-22)23-13-16-27(17-14-23,18-15-24(32)34)21-5-3-2-4-6-21/h2-10,22-23,36H,11-18H2,1H3,(H2,32,34)/t23-,26-,27-/m0/s1
InChIKeyInChI1.03 GGXWRFSOCBTDDI-YGPDHOBYSA-N