69616784 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 9 9 9 8 8 8 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 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 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 28 28 29 29 30 30 32 32 33 33 34 34 34 35 35 36 36 37 38 37 38 39 21 62 25 31 34 11 15 16 19 20 25 24 26 63 11 13 14 40 21 41 17 18 22 42 19 43 44 20 45 46 17 47 48 18 49 50 51 52 53 54 55 56 57 58 59 60 23 24 26 27 61 29 28 30 64 31 65 32 66 31 67 33 68 35 36 69 70 71 38 72 37 73 39 39 1 1 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 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 11 7 10 21 41 3 1 29 25 66 32 33 68 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 12.1418 15.4345 14.0988 7.2958 12.2348 2.866 7.3423 10.5885 6.4103 8.6315 7.653 6.721 8.9421 9.2993 6.3638 8.0102 6.0531 7.6995 9.9206 10.2778 6.9851 6.4103 5.4641 6.9939 11.567 5.4641 4.5981 4.5981 11.8777 3.732 3.732 12.8562 13.1668 2 14.1453 12.499 12.8096 14.456 13.7881 8.4389 7.0463 6.1143 8.9216 8.3283 8.773 9.5306 6.3432 5.75 8.5571 8.3927 5.5062 5.6706 7.7201 8.3133 10.447 9.6894 10.2984 10.8916 6.4382 6.6026 7.6139 6.8817 6.6029 4.5981 4.5981 11.4636 3.1951 13.2702 2.31 1.4631 1.69 14.5594 11.8923 5.4798 4.4037 5.8923 1.8034 0.1892 -5.4982 -0.8419 0.7272 -5.303 0.3148 0.1086 -2.743 1.2653 -0.4295 -1.0482 -1.5862 -1.9987 -2.5368 1.4715 -0.2233 0.8529 -3.6935 -3.9982 -4.4982 0.9335 -4.9982 -3.4982 -5.4982 1.884 -3.9982 -4.9982 2.0902 3.0407 -4.9982 3.2469 3.785 4.7355 4.1975 4.9418 -0.2745 -0.0193 -2.8708 1.885 1.3527 -0.7571 -1.0048 -0.4285 -0.9608 -1.8782 -1.0983 -1.7066 -2.4866 -3.1564 -2.6241 1.7992 2.0468 -0.8429 -0.3106 1.1449 0.365 -4.4982 2.2649 -5.8923 -2.8782 -6.1182 2.3454 -3.6882 1.6287 -4.4613 -4.6882 -5.5352 2.7855 3.6572 8 8 3 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 9 9 11 22 22 23 23 26 27 28 29 30 33 33 35 36 37 38 24 26 21 23 24 26 27 28 30 31 32 31 35 36 38 37 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 822 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B31800000000000000000000000000001600000003C788100000000005801F400001F00100800000D2CE19E0E3EC6F3C99600A8033577540082882031222008D9A03E6CD80E36E2C4B19B84702866D619D8E98790D0F30EA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)-1-piperidyl]ethyl]-1-piperidyl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)-1-piperidinyl]ethyl]-1-piperidinyl]-3-(3,4,5-trifluorophenyl)-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[2-hydroxy-1-[4-(6-methoxy-1<I>H</I>-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-oxidanyl-ethyl]piperidin-1-yl]-3-[3,4,5-tris(fluoranyl)phenyl]prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidino]ethyl]piperidino]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H34F3N3O3/c1-39-22-3-4-23-24(17-34-27(23)16-22)20-6-10-35(11-7-20)28(18-37)21-8-12-36(13-9-21)29(38)5-2-19-14-25(31)30(33)26(32)15-19/h2-5,14-17,20-21,28,34,37H,6-13,18H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GHSCWZUANKDCMT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.25522644 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H34F3N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C(=CN2)C3CCN(CC3)C(CO)C4CCN(CC4)C(=O)C=CC5=CC(=C(C(=C5)F)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C(=CN2)C3CCN(CC3)C(CO)C4CCN(CC4)C(=O)C=CC5=CC(=C(C(=C5)F)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.25522644 39 1 0 1 1 0 1 0 1 -1