60506049 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 9 9 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 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 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 18 19 19 21 21 22 22 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 32 32 32 20 31 32 11 12 16 15 17 44 20 24 52 9 10 13 33 11 34 35 12 36 37 38 39 40 41 14 15 17 19 18 20 42 43 21 45 46 47 22 48 23 49 23 50 51 25 53 54 26 55 56 27 28 29 57 30 58 31 59 31 60 61 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 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 12.0561 13.7024 7.5673 12.4133 5.6103 4.6783 7.2101 4.9889 4.3211 5.9674 4.6318 6.2781 4.6783 3.732 5.2619 5.9209 3.732 6.2619 2.866 6.8994 2.866 2 2 8.1886 8.4993 9.4778 10.1456 9.7884 11.1241 10.7669 11.4348 12.7239 5.403 3.7742 3.9385 5.988 6.5812 4.6112 4.0179 6.825 6.6607 5.9004 5.3071 4.8709 6.2619 6.8819 6.2619 2.866 2.866 1.4631 1.4631 6.796 8.2092 8.8024 8.4787 7.8854 9.953 9.3744 11.5382 10.9595 13.138 5.417 4.8789 0.0458 3.7222 -0.3667 -4.8277 1.7406 -2.2677 -1.5234 -2.0615 -0.5729 -1.111 -3.2182 -3.523 -4.023 0.5838 -4.523 -4.023 -3.023 0.7901 -5.023 -3.523 -4.523 1.9468 2.8973 3.1035 2.3592 4.0541 2.5655 4.2603 3.516 4.6727 -2.7292 -1.2314 -2.0113 -2.6812 -2.1488 0.0468 -0.4855 -1.403 -0.6231 1.2035 0.6712 -5.417 -4.643 -4.023 -3.403 -2.403 -5.643 -3.213 -4.833 2.202 1.3272 1.8594 3.517 2.9847 1.7699 4.5155 2.104 4.8496 4.2112 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 13 13 14 14 17 19 21 22 26 26 27 28 29 30 15 17 14 15 17 19 21 22 23 23 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 592 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31800000000000000000000000000001600000003C608000000000005801F400001F00100000000D0CC19E1632C6F3C99400A803257254008288202122200899A0BE6C980C66E2C4B1BB94302864D611C8E80790C0C00EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[4-(2-methyl-1H-indol-3-yl)-1-piperidyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[4-(2-methyl-1H-indol-3-yl)-1-piperidinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[4-(2-methyl-1<I>H</I>-indol-3-yl)piperidin-1-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-[bis(fluoranyl)methoxy]phenyl]ethyl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[4-(2-methyl-1H-indol-3-yl)piperidino]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H29F2N3O2/c1-17-24(21-4-2-3-5-22(21)29-17)19-11-14-30(15-12-19)16-23(31)28-13-10-18-6-8-20(9-7-18)32-25(26)27/h2-9,19,25,29H,10-16H2,1H3,(H,28,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AQGISKWOEKTAPJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.22278350 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H29F2N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=CC=CC=C2N1)C3CCN(CC3)CC(=O)NCCC4=CC=C(C=C4)OC(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=CC=CC=C2N1)C3CCN(CC3)CC(=O)NCCC4=CC=C(C=C4)OC(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.22278350 32 0 0 0 0 0 0 0 1 -1