69972811 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 9 9 9 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 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 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 25 26 26 27 27 28 28 29 29 29 30 31 32 33 34 35 35 36 36 37 37 38 24 24 24 25 10 11 14 12 13 16 18 25 58 33 34 35 30 34 12 39 40 13 41 42 43 44 45 46 15 47 48 17 49 50 19 20 18 51 52 53 54 21 55 22 56 23 24 23 57 59 26 27 28 31 60 32 61 30 31 32 33 62 63 64 36 37 65 38 66 38 67 68 1 1 1 2 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 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 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 62 63 64 65 66 67 68 19.6279 19.2619 17.8959 9.7619 13.7619 15.7619 9.7619 3.732 4.6783 14.2619 14.2619 15.2619 15.2619 12.7619 12.2619 16.7619 11.2619 10.7619 17.2619 17.2619 18.2619 18.2619 18.7619 18.7619 9.2619 8.2619 7.7619 7.7619 6.2619 5.2619 6.7619 6.7619 4.6783 3.732 2.866 2.866 2 2 13.6793 14.3695 14.3695 13.6793 15.1542 15.8445 15.8445 15.1542 12.1793 12.8695 12.8445 12.1542 10.6793 11.3695 11.3445 10.6542 16.9519 16.9519 18.5719 9.4519 19.3819 8.0719 8.0719 6.4519 6.4519 4.8709 2.866 2.866 1.4631 1.4631 -0.134 1.232 0.866 2.0981 -1.366 -1.366 0.366 1.732 0.4273 -2.232 -0.5 -2.232 -0.5 -1.366 -0.5 -1.366 -0.5 0.366 -0.5 -2.232 -0.5 -2.232 -1.366 0.366 1.232 1.232 0.366 2.0981 1.232 1.232 0.366 2.0981 2.0368 0.7321 2.232 0.2321 1.732 0.7321 -2.4441 -2.8426 0.1106 -0.2879 -2.8426 -2.4441 -0.2879 0.1106 -1.5781 -1.9766 -0.2879 0.1106 -0.7121 -1.1106 0.5781 0.9766 0.0369 -2.769 -2.769 -0.1709 -1.366 -0.1709 2.635 -0.1709 2.635 2.6261 2.8521 -0.3879 2.042 0.4221 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 16 16 19 20 21 22 26 26 27 28 29 29 30 34 35 36 37 33 34 35 30 34 19 20 21 22 23 23 27 28 31 32 31 32 33 36 37 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 751 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA1800000000000000000000000000001600000003C788100000000005801F400001F00100000000C08C19F143DF09FCC1800A8033777740082802D3512A009D8A13874D88868F2C09D91942108689602C8C9A71888C08E40000040000000008000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-imidazo[1,2-a]pyridin-2-yl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-imidazo[1,2-a]pyridinyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]butyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-imidazo[1,2-a]pyridin-2-yl-<I>N</I>-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-imidazo[1,2-a]pyridin-2-yl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-imidazo[1,2-a]pyridin-2-yl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-imidazo[1,2-a]pyridin-2-yl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazino]butyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H30F3N5O/c30-29(31,32)24-6-5-7-25(20-24)36-18-16-35(17-19-36)14-4-2-13-33-28(38)23-11-9-22(10-12-23)26-21-37-15-3-1-8-27(37)34-26/h1,3,5-12,15,20-21H,2,4,13-14,16-19H2,(H,33,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JSSCRFBLGAFIET-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 521.24024508 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H30F3N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 521.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CCCCNC(=O)C2=CC=C(C=C2)C3=CN4C=CC=CC4=N3)C5=CC=CC(=C5)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CCCCNC(=O)C2=CC=C(C=C2)C3=CN4C=CC=CC4=N3)C5=CC=CC(=C5)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 521.24024508 38 0 0 0 0 0 0 0 1 -1