66840265 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 9 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 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 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 20 20 21 21 22 23 23 24 25 26 26 27 27 28 28 29 29 30 30 31 32 32 33 33 34 35 35 36 34 16 18 9 12 13 10 11 16 14 15 18 19 25 22 25 53 10 11 37 38 39 40 41 14 42 43 15 44 45 46 47 48 49 17 19 21 20 22 26 27 23 50 24 24 51 52 28 29 54 30 55 32 33 31 56 31 57 58 34 59 35 60 36 36 61 62 1 2 2 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 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 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 13.8168 9.2869 2 5.4641 7.5549 3.732 10.2331 10.2331 6.3301 7.296 6.589 5.4641 4.5981 4.5981 3.732 8.4209 8.4209 2.866 9.2869 2.866 7.5549 9.2869 7.5549 8.4209 10.8168 3.732 2 11.8168 3.732 2 2.866 12.3168 12.3168 13.3168 13.3168 13.8168 6.411 7.8949 7.1356 5.9901 6.7494 6.0747 5.6762 4.1996 4.9966 4.9966 4.1996 3.1215 3.52 7.0179 7.0179 8.4209 10.4258 4.269 1.4631 4.269 1.4631 2.866 12.0068 12.0068 13.6268 14.4368 -4.9696 -0.7375 1.4696 0.4696 -0.7375 1.4696 -2.4328 -4.0423 -0.0304 0.2284 -0.9963 1.4696 -0.0304 1.9696 0.4696 -1.2375 -2.2375 1.9696 -2.7375 2.9696 -2.7375 -3.7375 -3.7375 -4.2375 -3.2375 3.4696 3.4696 -3.2375 4.4696 4.4696 4.9696 -4.1036 -2.3715 -4.1036 -2.3715 -3.2375 0.5843 0.3889 0.8273 -1.1568 -1.5952 1.3619 2.0522 -0.5054 -0.5054 2.4445 2.4445 0.5772 -0.113 -2.4275 -4.0475 -4.8575 -4.6316 3.1596 3.1596 4.7796 4.7796 5.5896 -4.6405 -1.8346 -1.8346 -3.2375 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 17 17 19 20 20 21 22 23 26 27 28 28 29 30 32 33 34 35 19 25 22 25 19 21 22 26 27 23 24 24 29 30 32 33 31 31 34 35 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 793 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000000000000000000000000005801600000003C60C100000000005801F400001F00100000000C28C19F0C31D0B7C99000A8032772740082802DA512A00999213874D88868BAC0DD91942188689602C8C9E71C88008E00000040000200200000008000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[1-[2-(3-fluorophenyl)-1H-benzimidazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenyl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[1-[[2-(3-fluorophenyl)-1H-benzimidazol-4-yl]-oxomethyl]-3-azetidinyl]-1-piperazinyl]-phenylmethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[1-[2-(3-fluorophenyl)-1<I>H</I>-benzimidazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[1-[2-(3-fluorophenyl)-1H-benzimidazole-4-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[1-[[2-(3-fluorophenyl)-1H-benzimidazol-4-yl]carbonyl]azetidin-3-yl]piperazin-1-yl]-phenyl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[1-[2-(3-fluorophenyl)-1H-benzimidazole-4-carbonyl]azetidin-3-yl]piperazino]-phenyl-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H26FN5O2/c29-21-9-4-8-20(16-21)26-30-24-11-5-10-23(25(24)31-26)28(36)34-17-22(18-34)32-12-14-33(15-13-32)27(35)19-6-2-1-3-7-19/h1-11,16,22H,12-15,17-18H2,(H,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FODXGNOJZAXCOQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 483.20705325 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H26FN5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 483.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2CN(C2)C(=O)C3=C4C(=CC=C3)NC(=N4)C5=CC(=CC=C5)F)C(=O)C6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2CN(C2)C(=O)C3=C4C(=CC=C3)NC(=N4)C5=CC(=CC=C5)F)C(=O)C6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 483.20705325 36 0 0 0 0 0 0 0 1 -1