60162470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 17 9 9 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 27 27 30 30 30 31 31 31 32 32 32 33 33 33 35 35 36 37 37 38 38 39 39 40 41 41 41 42 42 36 29 29 28 34 43 86 44 87 43 44 14 17 25 16 28 66 22 23 67 24 34 35 18 22 45 16 20 21 46 30 31 24 32 33 19 47 48 23 28 49 26 50 51 27 52 53 54 55 56 57 58 59 34 60 61 29 62 63 29 64 65 68 69 70 71 72 73 74 75 76 77 78 79 36 37 38 39 80 40 81 40 82 83 42 43 84 44 85 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 14 10 22 18 45 2 1 19 18 23 28 49 1 1 41 43 84 42 85 44 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 15.3322 7.904 7.404 11.0021 15.3322 4.8671 0.5369 4.001 1.403 13.6002 11.8681 14.4662 13.6002 13.6002 10.136 11.0021 12.7341 12.7341 12.7341 10.136 9.27 14.4662 13.6002 12.7341 14.4662 9.27 8.404 11.8681 8.404 11.5021 10.5021 11.7341 12.2341 14.4662 13.6002 14.4662 12.7341 14.4662 12.7341 13.6002 3.135 2.269 4.001 1.403 14.1371 10.673 12.5221 12.1235 12.7341 10.3481 10.7466 9.6686 8.8715 15.0768 14.6782 13.2016 13.9987 12.5221 12.1235 14.6782 15.0768 8.8715 9.6686 8.192 7.7934 12.405 15.0031 10.9651 11.8121 12.039 11.039 10.1921 9.9651 11.7341 11.1141 11.7341 11.6972 11.9241 12.7711 12.1972 15.0031 12.1972 13.6002 3.135 2.269 5.404 0 9.975 0.1089 0.9749 4.475 8.975 6.0475 6.5475 7.5475 5.0475 6.975 2.975 4.475 8.975 5.975 1.975 2.475 7.475 5.475 4.475 0.9749 2.475 5.475 3.975 8.475 7.475 0.4749 1.975 3.975 0.9749 1.6089 3.341 7.475 6.6089 8.475 9.975 10.4749 10.4749 11.4749 11.4749 11.9749 6.0475 6.5475 6.5475 6.0475 6.285 1.665 6.0576 5.3673 3.855 0.3923 1.0826 2.9499 2.9499 5.3673 6.0576 3.5 3.5 9.0576 8.3673 6.8923 7.5826 0 0 2.5576 1.8673 2.665 4.165 1.2989 1.072 1.9189 3.651 3.8779 3.031 8.095 7.475 6.855 6.9189 6.072 6.2989 10.1649 11.7849 11.7849 12.5949 5.4275 7.1675 6.3575 6.2375 5 5 8 8 8 8 8 8 14 19 35 35 36 37 38 39 10 28 36 37 38 39 40 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 933 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB9800400000000000000000000000000000000003C7881000000000000010000001F02100800000DAAC1903432C883C00200880025D258008200002107000888818866C808643AC1D3B1D43008609600C8D9871C81C00E80000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin-1-yl]-N-[1-(4,4-difluorocyclohexyl)-1-methyl-ethyl]piperidine-3-carboxamide;fumaric acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-butenedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-N-[2-(4,4-difluorocyclohexyl)propan-2-yl]-3-piperidinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-but-2-enedioic acid;(3<I>S</I>,5<I>R</I>)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-<I>N</I>-[2-(4,4-difluorocyclohexyl)propan-2-yl]piperidine-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[2-(4,4-difluorocyclohexyl)propan-2-yl]piperidine-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-N-[2-[4,4-bis(fluoranyl)cyclohexyl]propan-2-yl]-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]piperidine-3-carboxamide;(E)-but-2-enedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazino]-N-[1-(4,4-difluorocyclohexyl)-1-methyl-ethyl]nipecotamide;fumaric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H39ClF2N4O2.C4H4O4/c1-25(2)17-33(22-8-6-5-7-21(22)28)23(35)16-34(25)20-13-18(14-31-15-20)24(36)32-26(3,4)19-9-11-27(29,30)12-10-19;5-3(6)1-2-4(7)8/h5-8,18-20,31H,9-17H2,1-4H3,(H,32,36);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,20+;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KMJMAZGOFKTSKI-FBQZCPRFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.2839191 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H43ClF2N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 641.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CN(C(=O)CN1C2CC(CNC2)C(=O)NC(C)(C)C3CCC(CC3)(F)F)C4=CC=CC=C4Cl)C.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CN(C(=O)CN1[C@@H]2C[C@@H](CNC2)C(=O)NC(C)(C)C3CCC(CC3)(F)F)C4=CC=CC=C4Cl)C.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 139 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.2839191 44 2 2 0 1 1 0 0 2 -1