44202588 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 16 9 9 9 8 8 8 8 8 8 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 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 5 5 6 7 7 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 24 25 25 26 26 26 27 27 27 28 29 29 30 30 31 31 32 33 33 34 34 36 36 37 37 39 39 40 40 41 41 42 42 42 43 43 44 44 45 8 9 13 30 46 46 46 17 23 22 25 69 38 42 35 18 20 22 19 27 28 35 68 35 39 74 17 18 21 47 19 48 49 50 51 52 25 26 53 54 55 56 24 24 28 29 57 58 59 60 61 62 63 64 31 32 65 33 34 32 66 67 36 70 37 71 38 72 38 73 40 41 43 75 44 76 77 78 79 45 80 45 81 46 2 2 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 16 17 21 18 47 2 1 17 5 16 19 48 1 1 20 12 25 26 53 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 8.4035 7.4572 8.305 6.3253 5.5208 2.2904 2.5176 8.4035 8.4035 12.4035 5.0327 3.673 7.4035 5.677 6.7472 5.5208 5.9035 4.5969 6.9035 2.9659 6.2279 3.2904 4.5969 3.673 3.2247 2 6.9035 4.7488 2.837 9.4035 3.9273 2.965 9.9035 9.9035 5.819 10.9035 10.9035 11.4035 6.8892 6.103 7.8175 12.9035 6.245 7.9594 7.1732 7.3152 5.3998 6.2479 4.9743 4.2195 6.7958 7.4861 2.8055 6.6663 6.6663 5.7895 3.7867 3.5804 1.8395 1.4011 2.1605 7.4404 6.5935 6.3665 2.267 4.0106 2.4716 6.1645 2.6781 9.5935 9.5935 11.2135 11.2135 7.2347 5.5275 8.305 13.4404 13.2135 12.3665 5.7575 8.535 3.4247 -6.4616 -5.3297 -5.6137 1.6348 2.5587 5.8627 4.4247 2.4247 3.4247 -1.7581 3.4826 3.4247 -0.1504 -1.5122 3.4826 2.5587 3.8652 2.5587 4.1896 4.1896 2.5587 1.2521 1.6348 5.1556 3.9308 4.2907 0.2216 1.0135 3.4247 -0.4189 -0.0202 4.2907 2.5587 -1.1402 4.2907 2.5587 3.4247 -2.5021 -3.12 -2.8741 4.2907 -4.1098 -3.8639 -4.4818 -5.4717 4.0906 2.0432 4.3571 4.3571 1.9481 2.3466 3.5908 3.7512 4.6281 4.6281 4.8936 5.6634 4.5297 3.7704 3.332 4.6007 4.8276 3.9807 1.2574 -1.0332 -0.3958 0.2327 6.4616 4.8276 2.0217 4.8276 2.0217 -1.1291 -2.8894 -2.491 3.9807 4.8276 4.6007 -4.4929 -4.0946 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 17 20 23 23 24 28 29 30 30 31 33 34 36 37 39 39 40 41 43 44 21 19 26 24 28 29 31 32 33 34 32 36 37 38 38 40 41 43 44 45 45 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1120 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB9804000000000000000000000000000000000003060C0000000160000015000001F04104800000D3CE1D81633C783C00602880225525070C208102522000888190F6CC88E3636C4B59B877968EEF613D8E9A79CC8208E08800040000810001100008000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3S)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-2-[[(4-methoxyphenyl)sulfonyl-methyl-amino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>S</I>,3<I>S</I>)-5-[(2<I>R</I>)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3S)-2-[[(4-methoxyphenyl)sulfonyl-methyl-amino]methyl]-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3S)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-2-[[(4-methoxyphenyl)sulfonyl-methyl-amino]methyl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H35F3N4O7S/c1-19-16-38(20(2)18-39)29(40)25-6-5-7-26(36-30(41)35-22-10-8-21(9-11-22)31(32,33)34)28(25)45-27(19)17-37(3)46(42,43)24-14-12-23(44-4)13-15-24/h5-15,19-20,27,39H,16-18H2,1-4H3,(H2,35,36,41)/t19-,20+,27+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DGFMXYCUCHIROH-ASHZAFPQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 664.21785513 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H35F3N4O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 664.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)OC1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)C(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 664.21785513 46 3 3 0 0 0 0 0 1 -1