3396 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 9 9 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 35 12 7 13 15 10 11 14 12 13 48 8 9 12 10 36 37 11 38 39 40 41 42 43 44 45 16 46 47 19 20 17 49 50 18 51 52 21 22 53 23 54 24 55 26 28 27 29 25 56 25 57 58 30 59 31 60 32 61 33 62 34 63 35 64 34 65 35 66 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 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 8 2 11.2788 11.5878 9 12.5388 11 10.5 10.5 9.5 9.5 11.5878 12.5388 8 11.2788 7.5 6.5 6 10.3006 11.9479 6.5 5 9.9916 11.6389 10.6607 6 4.5 7.5 4.5 6.5 3.5 8 3.5 7.5 3 11.0826 10.3923 10.3923 11.0826 9.6077 8.9174 8.9174 9.6077 13.1554 12.6677 8.1077 7.4174 13.0404 7.3923 8.0826 6.6077 5.9174 6.62 9.8858 12.5544 9.3852 12.0537 10.4691 5.38 4.81 7.81 4.81 6.19 3.19 8.62 3.19 -4.4292 -0.9651 -0.9931 1.576 0.767 0.267 0.767 1.633 -0.099 1.633 -0.099 -0.042 1.267 0.767 2.5271 -0.099 -0.099 -0.9651 2.735 3.2702 -1.8311 -0.9651 3.686 4.2213 4.4292 -2.6971 -1.8311 -1.8311 -0.099 -3.5631 -1.8311 -2.6971 -0.099 -3.5631 -0.9651 1.8451 2.2436 -0.7096 -0.3111 2.2436 1.8451 -0.3111 -0.7096 1.2022 1.8734 1.3776 0.979 -0.0974 -0.7096 -0.3111 0.5115 0.113 -0.9651 2.2742 3.1413 3.8149 4.682 5.0188 -2.6971 -2.368 -1.2942 0.4379 -4.1001 -2.368 -2.6971 0.4379 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 19 20 21 21 22 22 23 24 26 27 28 29 30 31 32 33 19 20 23 24 26 28 27 29 25 25 30 31 32 33 34 35 34 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 653 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B21800000000000000000000000000001600000003C60C1000000000000015000001F00100000000D88C1980C31C083C00000880225525000820000210200088881886488886032C0D1B1942008688302C8C8271480C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QOYHHIBFXOOADH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.24351894 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H31F2N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.24351894 35 0 0 0 0 0 0 0 1 -1