10312733 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 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 16 9 9 9 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 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 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 5 6 7 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 34 35 35 36 36 37 38 38 38 39 39 39 40 40 40 42 43 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 53 53 53 54 54 54 7 8 9 52 41 41 41 27 38 28 118 15 18 20 19 21 25 22 23 28 33 42 34 42 16 17 24 22 55 56 23 57 58 19 59 60 26 61 21 62 63 64 65 66 67 68 69 70 71 72 27 29 73 74 75 76 77 78 30 31 32 33 34 35 79 36 80 39 40 37 81 37 82 41 83 84 85 86 87 88 89 90 91 92 44 45 93 94 46 95 96 47 97 98 48 99 100 49 101 102 50 103 104 51 105 106 52 107 108 53 109 110 111 112 54 113 114 115 116 117 1 2 2 1 1 1 1 1 1 2 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 19 11 26 18 61 2 1 25 11 27 29 73 1 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 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1.403 9.4657 8.0996 9.0996 4.2695 7.6355 0.5369 0.903 1.903 5.1355 5.1355 6.1355 4.6355 6.1355 5.1355 6.1355 4.6355 4.2695 4.2695 6.0016 6.0016 6.6355 5.1355 4.2695 5.1355 3.4035 4.2695 6.6355 6.0016 6.1355 6.0016 6.8676 5.1355 6.6355 6.8676 7.7336 7.7336 3.4035 4.6355 7.6355 8.5996 5.1355 6.5991 5.7331 7.4651 4.8671 8.3312 4.001 9.1972 3.135 10.0632 2.269 10.9292 11.7953 6.7181 6.0279 4.1606 4.1606 3.6589 4.0574 4.2695 6.2136 6.6121 6.6121 6.2136 7.1105 7.1105 4.5529 5.2432 4.5795 3.7326 3.9595 4.5986 3.7135 2.8665 3.0935 3.6589 4.0574 5.4646 6.8676 6.8676 8.2705 3.7135 2.8665 3.0935 5.1725 4.3255 4.0986 7.6355 8.2555 7.6355 4.8255 6.2006 6.9976 6.1316 5.3346 7.8637 7.0666 4.4685 5.2656 7.9326 8.7297 4.3996 3.6025 9.5957 8.7987 2.7365 3.5335 9.6647 10.4617 2.6675 1.8705 11.3278 10.5307 11.4853 12.3322 12.1053 0 0.866 16.0741 16.4401 14.708 15.0741 6.976 0.366 1.732 0 10.5741 12.5741 7.842 5.2439 4.3779 9.5741 9.5741 8.708 11.0741 12.0741 11.0741 12.0741 8.708 7.842 10.0741 13.5741 12.5741 14.0741 6.976 14.0741 6.11 15.0741 13.5741 6.11 5.2439 15.5741 14.0741 15.0741 15.5741 6.976 5.2439 15.5741 4.3779 0.866 1.366 1.366 0.866 0.866 1.366 1.366 0.866 0.866 1.366 1.366 0.866 9.7861 10.1846 9.1066 8.3095 11.1817 10.4915 12.6941 10.4915 11.1817 11.9664 12.6567 8.3095 9.1066 7.63 7.2314 10.611 10.3841 9.5371 13.2641 13.111 12.8841 12.0371 14.1817 13.4915 15.3841 12.9541 16.1941 13.7641 16.111 15.8841 15.0371 7.286 7.5129 6.666 4.6239 5.2439 5.8639 3.841 0.3911 0.3911 1.841 1.841 1.841 1.841 0.3911 0.3911 0.3911 0.3911 1.841 1.841 1.841 1.841 0.3911 0.3911 0.3911 0.3911 1.841 1.841 1.841 1.841 0.3291 0.556 1.403 0.676 8 8 8 8 6 5 8 8 8 8 8 8 8 8 13 13 14 14 19 25 29 29 30 30 31 32 35 36 33 42 34 42 26 27 31 32 33 34 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB9804000000000000000000000000000000000003C58B100000000000001C000001F04000800000CA8E5DE16B79097081482A80325737470C280293500A009D8213844D88A683AC0D9D19525886CC603D8C96790C0E00E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-1-piperidyl]methanone;dodecane-1-sulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4,6-dimethyl-5-pyrimidinyl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl]methanone;1-dodecanesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4,6-dimethylpyrimidin-5-yl)-[4-[(3<I>S</I>)-4-[(1<I>R</I>)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone;dodecane-1-sulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone;dodecane-1-sulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-piperidin-1-yl]methanone;dodecane-1-sulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazino]-4-methyl-piperidino]methanone;dodecane-1-sulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H38F3N5O2.C12H26O3S/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;1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h6-9,18-19,24H,10-17H2,1-5H3;2-12H2,1H3,(H,13,14,15)/t19-,24-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LZTVIUQTIQVNSX-RIAYWLAYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 783.45802582 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H64F3N5O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 784.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCS(=O)(=O)O.CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCS(=O)(=O)O.C[C@H]1CN(CCN1[C@@H](COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 783.45802582 54 2 2 0 0 0 0 0 2 -1