60162340 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 17 9 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 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 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 23 23 23 24 24 24 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 33 33 35 35 36 36 37 38 38 38 39 39 32 34 34 34 25 26 40 76 41 77 40 41 15 16 21 19 22 54 20 25 27 26 28 61 17 19 42 20 23 24 18 43 44 22 26 45 46 47 48 49 25 50 51 52 53 55 56 57 58 59 60 32 33 29 30 31 34 62 63 64 65 66 67 68 69 35 36 70 37 71 37 72 73 39 40 74 41 75 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 15 11 19 17 42 2 1 18 17 22 26 45 1 1 38 40 74 39 75 41 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 13.6002 8.404 7.404 9.404 13.6002 9.27 0.5369 4.8671 1.403 4.001 11.8681 12.7341 11.8681 10.136 11.8681 11.0021 11.0021 11.0021 12.7341 11.0021 12.7341 11.8681 10.0021 10.5021 12.7341 10.136 11.8681 9.27 8.404 9.77 8.77 12.7341 11.0021 8.404 12.7341 11.0021 11.8681 2.269 3.135 1.403 4.001 12.405 10.79 10.3915 11.0021 13.3447 12.9462 10.79 10.3915 12.9462 13.3447 11.4696 12.2666 13.2711 10.0021 9.3821 10.0021 9.9651 10.1921 11.039 10.673 8.192 7.7934 9.2331 10.08 10.307 9.307 8.46 8.2331 10.4651 13.2711 10.4651 11.8681 2.269 3.135 0 5.404 10 0 1 1 9 4.5 6.56 6.06 5.06 7.56 7 4.5 9 3 6 7.5 5.5 4.5 5.5 8.5 7.5 4 7.5 6.634 8.5 4 10 2.5 2 1.634 3.366 10.5 10.5 1 11.5 11.5 12 6.56 6.06 6.06 6.56 6.31 6.0826 5.3923 3.88 5.3923 6.0826 9.0826 8.3923 6.9174 7.6077 3.525 3.525 4.19 8.12 7.5 6.88 6.944 6.097 6.324 2.69 2.5826 1.8923 1.324 1.097 1.944 3.676 3.903 3.056 10.19 11.81 11.81 12.62 7.18 5.44 6.25 6.37 5 5 8 8 8 8 8 8 15 18 27 27 32 33 35 36 11 26 32 33 35 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 850 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 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 00000371F07BB9800400000000000000000000000000000000003C5880000000000000010000001F02100800000DAAC1903432C883C00200880025D258008200002107000888818866C808643AC1D3B1D43008609600C8D9871C01000C00000000000000100000000000000020000000000000 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-(3,3,3-trifluoro-1,1-dimethyl-propyl)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-(4,4,4-trifluoro-2-methylbutan-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>-(4,4,4-trifluoro-2-methylbutan-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-(4,4,4-trifluoro-2-methylbutan-2-yl)piperidine-3-carboxamide IUPAC Name Systematic 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-oxidanylidene-piperazin-1-yl]-N-[4,4,4-tris(fluoranyl)-2-methyl-butan-2-yl]piperidine-3-carboxamide 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-(3,3,3-trifluoro-1,1-dimethyl-propyl)nipecotamide;fumaric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H32ClF3N4O2.C4H4O4/c1-21(2,13-23(25,26)27)29-20(33)15-9-16(11-28-10-15)31-12-19(32)30(14-22(31,3)4)18-8-6-5-7-17(18)24;5-3(6)1-2-4(7)8/h5-8,15-16,28H,9-14H2,1-4H3,(H,29,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,16+;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GVSOMAQUSJDKMP-KAPCYLQESA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 604.2275471 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H36ClF3N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CN(C(=O)CN1C2CC(CNC2)C(=O)NC(C)(C)CC(F)(F)F)C3=CC=CC=C3Cl)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)CC(F)(F)F)C3=CC=CC=C3Cl)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 2021.05.07 604.2275471 41 2 2 0 1 1 0 0 2 -1