60550036 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 9 9 8 8 7 7 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 25 25 24 26 14 20 10 11 28 9 14 29 10 12 17 20 39 10 13 27 12 15 16 30 31 32 17 18 33 19 34 35 36 19 37 38 21 22 23 24 40 25 41 26 26 42 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 9 6 10 13 27 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 12.7619 13.7619 8.2619 9.2619 4.6783 6.7619 4.6783 9.2619 6.2619 5.2619 3.732 3.732 6.7619 7.7619 2.866 2.866 8.2619 2 2 9.7619 10.7619 11.2619 11.2619 12.2619 12.2619 12.7619 5.9519 4.8709 6.4519 7.2988 7.0719 6.2249 2.866 2.866 7.6793 8.3695 1.4631 1.4631 9.5719 10.9519 10.9519 12.5719 -2.8621 -1.13 1.468 -1.9961 2.2728 0.602 0.6633 -0.264 1.468 1.468 1.968 0.968 2.3341 0.602 2.468 0.468 -0.264 1.968 0.968 -1.13 -1.13 -1.9961 -0.264 -1.9961 -0.264 -1.13 0.9311 2.8621 0.0651 2.0241 2.871 2.6441 3.088 -0.152 -0.4761 -0.8746 2.278 0.658 0.2729 -2.533 0.2729 0.2729 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 9 11 11 12 15 16 18 21 21 22 23 24 25 10 11 10 12 13 12 15 16 18 19 19 22 23 24 25 26 26 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 521 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB18000000000000000000000000000016000000030600000000000005801F400001F00100000000C28C19F0C33D0B6C99000A8032772740082802DA512A00999A1B874D88868B2C09DB1942108689602C8C9A71888008E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[1-(1H-benzimidazol-2-yl)ethylamino]-2-oxo-ethyl]-3,4-difluoro-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[1-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3,4-difluorobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[1-(1<I>H</I>-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3,4-difluorobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[1-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-3,4-difluorobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[1-(1H-benzimidazol-2-yl)ethylamino]-2-oxidanylidene-ethyl]-3,4-bis(fluoranyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[1-(1H-benzimidazol-2-yl)ethylamino]-2-keto-ethyl]-3,4-difluoro-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16F2N4O2/c1-10(17-23-14-4-2-3-5-15(14)24-17)22-16(25)9-21-18(26)11-6-7-12(19)13(20)8-11/h2-8,10H,9H2,1H3,(H,21,26)(H,22,25)(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KPXQIFHVOZJAEN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.12413209 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16F2N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=NC2=CC=CC=C2N1)NC(=O)CNC(=O)C3=CC(=C(C=C3)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=NC2=CC=CC=C2N1)NC(=O)CNC(=O)C3=CC(=C(C=C3)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.12413209 26 1 0 1 0 0 0 0 1 -1