72679325 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 88 9 9 9 8 8 8 8 8 8 7 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 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 2 3 4 4 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 37 38 38 38 39 39 39 40 40 40 42 43 43 43 44 44 41 41 41 27 38 28 45 87 46 88 45 46 15 18 20 19 21 25 22 23 28 35 42 36 42 16 17 24 22 47 48 23 49 50 19 51 52 26 53 21 54 55 56 57 58 59 60 61 62 63 64 27 29 65 66 67 68 69 70 30 31 32 35 36 33 71 34 72 37 73 37 74 39 40 41 75 76 77 78 79 80 81 82 83 84 44 45 85 46 86 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 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 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 19 11 18 26 53 3 1 25 11 27 29 65 3 1 43 45 85 44 46 86 3 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 88 12.6371 14.0031 13.6371 8.807 12.173 4.8671 0.5369 4.001 1.403 9.673 9.673 10.673 10.673 9.173 9.673 10.673 9.173 8.807 8.807 10.539 10.539 11.173 9.673 8.807 9.673 7.9409 8.807 11.173 10.539 10.673 10.539 11.405 11.405 12.2711 11.173 9.673 12.2711 7.9409 12.173 9.173 13.1371 9.673 3.135 2.269 4.001 1.403 11.2556 10.5653 8.698 8.698 8.1964 8.5949 8.807 10.7511 11.1496 11.1496 10.7511 11.6479 11.6479 9.0904 9.7806 9.117 8.27 8.497 9.136 8.2509 7.404 7.6309 8.1964 8.5949 10.0021 11.405 11.405 12.808 8.2509 7.404 7.6309 12.173 12.793 12.173 9.7099 8.863 8.636 9.363 3.135 2.269 5.404 0 12.5991 12.2331 10.8671 11.2331 3.135 6.0496 6.5496 7.5496 5.0496 6.7331 8.7331 4.001 0.5369 1.403 5.7331 5.7331 4.8671 7.2331 8.2331 7.2331 8.2331 4.8671 4.001 6.2331 9.7331 8.7331 10.2331 3.135 10.2331 2.269 11.2331 9.7331 11.7331 10.2331 1.403 2.269 11.2331 11.7331 1.403 3.135 11.7331 0.5369 6.0496 6.5496 6.5496 6.0496 5.9451 6.3437 5.2656 4.4685 7.3408 6.6505 8.8531 6.6505 7.3408 8.1254 8.8157 4.4685 5.2656 3.789 3.3905 6.77 6.5431 5.6962 9.4231 9.27 9.0431 8.1962 10.3407 9.6505 11.5431 9.1131 12.3531 9.9231 12.27 12.0431 11.1962 0.783 1.403 2.023 3.445 3.672 2.825 0 5.4296 7.1696 6.3596 6.2396 8 8 8 8 3 3 8 8 8 8 8 8 8 8 1 13 13 14 14 19 25 29 29 30 30 31 32 33 34 43 35 42 36 42 26 27 31 32 35 36 33 34 37 37 44 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 892 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FB9800000000000000000000000000000000000003C58B100000000000001C000001F00000800000CA8E19E16379897081600A80325F37C008280293500A009D8213844D88A6C3AC0D9D19535886CC603D8D9E790C0E00E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 but-2-enedioic acid;(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-1-piperidyl]methanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 but-2-enedioic acid;(4,6-dimethyl-5-pyrimidinyl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl]methanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 but-2-enedioic acid;(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 but-2-enedioic acid;(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 but-2-enedioic acid;(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-piperidin-1-yl]methanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 but-2-enedioic acid;(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazino]-4-methyl-piperidino]methanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H38F3N5O2.C4H4O4/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3;5-3(6)1-2-4(7)8/h6-9,18-19,24H,10-17H2,1-5H3;1-2H,(H,5,6)(H,7,8) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GXINKQQWHLIBJA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 649.30871856 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C32H42F3N5O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 649.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C.C(=CC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 136 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 649.30871856 46 2 0 2 1 0 1 0 2 -1