44202534 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 74 75 76 77 78 79 80 81 82 83 84 9 9 9 8 8 8 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 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 1 1 1 1 1 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 29 30 30 31 31 32 32 33 33 34 35 36 36 37 37 37 38 38 38 39 39 40 40 42 42 43 43 44 41 41 41 12 19 17 21 70 35 13 15 17 14 23 24 28 35 73 12 13 16 45 14 46 47 48 49 50 21 22 51 52 53 54 18 20 55 56 20 26 25 57 58 59 60 61 27 62 63 64 65 66 28 67 29 68 30 31 29 69 32 71 33 72 34 74 34 75 36 37 39 40 38 76 77 41 78 79 42 80 43 81 44 82 44 83 84 1 1 1 1 1 2 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 11 12 16 13 45 2 1 12 4 14 11 46 2 1 15 8 22 21 51 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 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 74 75 76 77 78 79 80 81 82 83 84 8.4853 9.6468 10.4535 9.6206 13.4848 14.0584 8.9371 12.3263 8.0622 10.6416 10.5603 9.7942 11.5603 8.9282 13.1923 10.2183 12.5 12 10.1206 11.0603 13.1923 14.0584 7.1962 8.0622 11.2569 9.3124 6.3301 10.4642 9.4854 5.4641 6.3301 4.5981 5.4641 4.5981 9.8781 3.732 10.0555 9.292 3.732 2.866 9.4694 2.866 2 2 9.9614 9.2323 12.0783 11.3825 9.3267 8.5297 13.1923 10.8009 10.0062 9.6356 12.036 12.6033 12.9803 12.5818 13.7484 14.5953 14.3684 7.5947 6.7976 7.4422 8.0622 8.6822 11.842 8.7323 9.0089 14.0584 5.4641 6.8671 11.2251 4.0611 5.4641 10.3676 10.6373 8.9799 8.7102 4.269 2.866 2.866 1.4631 1.4631 -5.063 -5.8697 -4.7081 2.2649 2.0913 5.2497 -1.9332 3.2497 3.2497 -1.6258 3.8925 3.2497 3.8925 3.7497 3.7497 4.8322 2.2649 1.3989 1.3989 1.0569 4.7497 3.2497 3.7497 2.2497 0.034 0.7417 3.2497 -0.6417 -0.2855 3.7497 2.2497 3.2497 1.7497 2.2497 -2.2716 1.7497 -3.2557 -3.9014 0.7497 2.2497 -4.8856 0.2497 1.7497 0.7497 4.053 2.9877 4.2332 4.4864 4.2247 4.2247 3.1297 5.0442 5.4148 4.6201 0.7799 1.2559 5.3323 4.642 2.7128 2.9397 3.7866 4.2247 4.2247 2.2497 1.6297 2.2497 -0.1713 0.9605 -0.6822 5.8697 4.3697 1.9397 -1.8356 3.5597 1.1297 -3.7914 -3.0414 -3.3657 -4.1158 0.4397 2.8697 -0.3703 2.0597 0.4397 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 12 15 19 19 20 25 26 27 27 28 30 31 32 33 36 36 39 40 42 43 16 14 22 20 26 25 28 29 30 31 29 32 33 34 34 39 40 42 43 44 44 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 907 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F39800000000000000000000000000000000000003060C0000000000058015000001F00100800000D3CE1981632C683C006008802255250008208002122000888010E6C880E3632C4B59B877828E6D611D8E807BAC9E09EC0400040000800008080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,4,4-trifluoro-N-[(2R,3S)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,4,4-trifluoro-<I>N</I>-[(2<I>R</I>,3<I>S</I>)-5-[(2<I>S</I>)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,4,4-tris(fluoranyl)-N-[(2R,3S)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,4,4-trifluoro-N-[(2R,3S)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-2-[[methyl-(4-phenylbenzyl)amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H40F3N3O4/c1-23-19-40(24(2)22-41)33(43)18-28-17-29(38-32(42)15-16-34(35,36)37)13-14-30(28)44-31(23)21-39(3)20-25-9-11-27(12-10-25)26-7-5-4-6-8-26/h4-14,17,23-24,31,41H,15-16,18-22H2,1-3H3,(H,38,42)/t23-,24-,31-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DFSBUGSUDBGGAL-MKGJDZFWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 611.29709125 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H40F3N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 611.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)OC1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)C(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 611.29709125 44 3 3 0 0 0 0 0 1 -1