69766973 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 69 70 71 72 73 9 9 8 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 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 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 31 32 33 33 34 34 35 36 36 37 37 38 39 30 35 14 11 12 14 18 19 20 15 26 62 15 27 9 10 11 40 10 41 42 43 44 45 46 13 15 47 16 48 49 24 17 25 18 28 50 51 21 52 53 22 54 55 23 56 57 23 58 59 60 61 30 31 29 63 27 33 34 32 64 32 65 35 36 66 67 37 68 38 69 39 39 70 38 71 72 73 1 1 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 12 4 13 15 47 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 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 69 70 71 72 73 4.7298 5.0772 5.2619 6.7619 8.2619 4.6783 4.6783 8.5279 8.8699 9.5127 7.7619 6.2619 6.7619 6.2619 5.2619 7.7619 8.2619 7.7619 9.2619 7.7619 9.7619 8.2619 9.2619 6.4355 8.2619 3.732 3.732 9.2619 9.2619 5.6696 7.3752 9.7619 2.866 2.866 5.8431 7.5489 2 2 6.7828 8.7899 8.333 9.2685 10.0497 9.7248 8.2799 7.5841 6.8819 6.8695 6.1793 7.2869 7.2869 9.1542 9.8445 7.2869 7.2869 10.2368 10.2368 8.3695 7.6793 9.8445 9.1542 4.8709 7.9519 9.5719 9.5719 7.8502 10.3819 2.866 2.866 8.1315 1.4631 1.4631 6.8905 -3.1221 -5.0917 -1.8365 -0.9705 3.3597 0.7003 -0.9092 -1.6132 -2.5529 -1.7869 -0.9705 -0.1044 0.7616 -1.8365 -0.1044 0.7616 1.6276 2.4936 3.3597 4.2257 4.2257 5.0917 5.0917 -2.8213 -0.1044 0.3956 -0.6044 1.6276 -0.1044 -3.4641 -3.1633 0.7616 0.8956 -1.1044 -4.4489 -4.1481 0.3956 -0.6044 -4.7909 -1.0513 -2.8629 -3.0279 -2.0969 -1.2043 -0.6298 -0.3765 -0.1044 1.3722 0.9736 2.8922 2.0951 2.7491 3.1476 4.6242 3.8272 3.8272 4.6242 5.7023 5.3038 5.3038 5.7023 1.2896 -0.6414 2.1646 -0.6414 -2.7648 0.7616 1.5156 -1.7244 -4.3602 0.7056 -0.9144 -5.4015 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 12 16 16 17 24 24 25 26 26 27 28 29 30 31 33 34 35 36 37 15 26 15 27 13 17 25 28 30 31 29 27 33 34 32 32 35 36 37 38 39 39 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 805 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FA1800000000000000000000018000001600000003C60C100000000005801F400001F00100000000D28C19F0C31D0B7C99000A8032772740082802DA512A00999213874D88868B2C09D91942108689602C8C9A71888808E80000000001000200000000000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)-2-[2-(1-piperidylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-2,3-difluoro-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)-2-[2-(1-piperidinylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-2,3-difluorobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-(1<I>H</I>-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-<I>N</I>-(cyclopropylmethyl)-2,3-difluorobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-2,3-difluorobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-2,3-bis(fluoranyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidinomethyl)phenyl]ethyl]-N-(cyclopropylmethyl)-2,3-difluoro-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H34F2N4O/c33-26-12-8-11-25(30(26)34)32(39)38(20-22-15-16-22)29(31-35-27-13-4-5-14-28(27)36-31)19-23-9-2-3-10-24(23)21-37-17-6-1-7-18-37/h2-5,8-14,22,29H,1,6-7,15-21H2,(H,35,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MSGFJRSMHUPGES-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.27006804 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H34F2N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)CC2=CC=CC=C2CC(C3=NC4=CC=CC=C4N3)N(CC5CC5)C(=O)C6=C(C(=CC=C6)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)CC2=CC=CC=C2CC(C3=NC4=CC=CC=C4N3)N(CC5CC5)C(=O)C6=C(C(=CC=C6)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.27006804 39 1 0 1 0 0 0 0 1 -1