51924942 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 35 9 8 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 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 20 14 7 14 33 9 12 34 9 13 8 9 25 10 11 26 27 28 29 30 31 32 13 15 16 17 18 35 19 36 20 21 19 37 38 22 23 39 24 40 24 41 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 7 4 9 8 25 2 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 9.7619 9.7619 8.2619 6.7619 4.6783 4.6783 6.2619 6.7619 5.2619 7.7619 6.2619 3.732 3.732 7.7619 2.866 2.866 8.2619 2 2 9.2619 7.7619 9.7619 8.2619 9.2619 6.8819 7.0719 7.7619 8.3819 7.7619 6.7988 5.9519 5.7249 6.4519 4.8709 2.866 2.866 1.4631 1.4631 7.1419 10.3819 7.9519 -3.0311 0.433 1.299 0.433 2.1038 0.4943 1.299 2.1651 1.299 2.1651 3.0311 1.799 0.799 0.433 2.299 0.299 -0.433 1.799 0.799 -0.433 -1.299 -1.299 -2.1651 -2.1651 1.299 2.702 1.5451 2.1651 2.7851 3.3411 3.568 2.7211 -0.1039 2.6931 2.919 -0.321 2.109 0.489 -1.299 -1.299 -2.702 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 12 12 13 15 16 17 17 18 20 21 22 23 9 12 9 13 4 13 15 16 18 19 20 21 19 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 450 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B210000100000000000000000000000016000000030600000000000005801F400001F0050000001AD28C19F0C33D0B6C99000A8032772740082802DA512A40999A13874F88868B2C09D91942108689602C8CBB71888008E02000000000000200400000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-4-bromo-2-fluoro-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-bromo-2-fluorobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1<I>R</I>)-1-(1<I>H</I>-benzimidazol-2-yl)-2-methylpropyl]-4-bromo-2-fluorobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-bromo-2-fluorobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-4-bromanyl-2-fluoranyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-4-bromo-2-fluoro-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17BrFN3O/c1-10(2)16(17-21-14-5-3-4-6-15(14)22-17)23-18(24)12-8-7-11(19)9-13(12)20/h3-10,16H,1-2H3,(H,21,22)(H,23,24)/t16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QQMBDTQSRCRIRS-MRXNPFEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.05390 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17BrFN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C1=NC2=CC=CC=C2N1)NC(=O)C3=C(C=C(C=C3)Br)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)[C@H](C1=NC2=CC=CC=C2N1)NC(=O)C3=C(C=C(C=C3)Br)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.05390 24 1 1 0 0 0 0 0 1 -1