10233356 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 16 16 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 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 2 3 4 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 20 21 21 22 22 23 23 24 25 25 26 26 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 37 38 39 39 39 40 40 40 41 43 43 43 44 44 44 20 24 23 31 42 42 42 27 40 38 44 45 79 45 13 14 17 15 16 18 19 24 15 46 47 16 48 49 50 51 52 53 19 54 55 21 22 20 23 25 56 26 57 58 59 28 27 60 27 61 29 30 33 62 34 63 32 37 35 64 36 65 36 66 38 39 42 41 67 41 43 68 69 70 71 72 73 74 75 76 45 77 78 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 11.4462 12.7195 10.6372 9.6372 11.6372 2.5878 15.0707 17.6475 16.2462 8.5549 6.5659 9.8282 8.1482 7.9671 7.1537 6.9726 9.5494 5.5714 10.1372 11.1372 4.9836 5.1646 11.725 10.6372 3.989 4.1701 3.5823 10.6372 9.7712 11.5032 13.3073 12.9006 9.7712 11.5032 13.4884 10.6372 14.3018 14.4829 13.0816 2 14.8896 10.6372 13.6694 16.0652 16.653 8.1049 8.7498 8.5244 7.7962 6.5964 7.3246 7.0159 6.371 10.1067 9.3785 5.2357 5.529 11.8959 11.1678 3.6246 3.9179 9.2343 12.0402 12.284 9.2343 12.0402 14.554 12.6509 12.5676 2.5016 1.6356 1.4984 15.5062 14.171 14.0338 13.1678 15.8943 16.6224 18.0119 -0.4609 1.1946 -6.0487 -5.0487 -5.0487 0.5674 4.4307 5.0306 6.0487 1.1946 0.9856 -0.4609 0.2811 2.0036 0.1765 1.8991 1.2991 0.881 0.4901 0.4901 1.69 -0.0325 1.2991 -1.0487 1.5855 -0.137 0.672 -2.0487 -2.5487 -2.5487 2.0036 2.9172 -3.5487 -3.5487 3.7262 -4.0487 1.8991 3.6217 4.6397 1.3765 2.7081 -5.0487 5.4488 4.3262 5.1352 -0.3374 0.1311 2.2754 2.5996 -0.0952 -0.4194 2.5176 2.0491 1.5709 1.8951 2.2564 -0.5341 1.8951 1.5709 2.0871 -0.7034 -2.2387 -2.2387 2.982 -3.8587 -3.8587 1.3327 5.0857 4.293 1.7409 1.878 1.012 2.6433 5.0843 5.9504 5.8132 3.7302 4.0544 5.5322 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 12 12 18 18 19 21 22 25 26 28 28 29 30 31 31 32 33 34 35 37 38 20 24 19 24 21 22 20 25 26 27 27 29 30 33 34 32 37 35 36 36 38 41 41 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 912 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F39806000000000000000000000000001600000003C60C100000000000001D400001F04000800000C0CE5DE16B2CF93081608AC0324F24C0282F8A0612A3808983C7E6C980D66A2E4B19F963828E4C011EBE807B0C0A00E40C00080000800008180010000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-ethyl-4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-ethyl-4-[[4-[[4-(4-methoxyphenyl)-1-piperazinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methylthio]phenoxy]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-ethyl-4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-ethyl-4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-ethyl-4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-ethyl-4-[[4-[[4-(4-methoxyphenyl)piperazino]methyl]-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylthio]phenoxy]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H34F3N3O4S2/c1-3-22-18-27(12-13-29(22)43-20-31(40)41)44-21-30-28(37-32(45-30)23-4-6-24(7-5-23)33(34,35)36)19-38-14-16-39(17-15-38)25-8-10-26(42-2)11-9-25/h4-13,18H,3,14-17,19-21H2,1-2H3,(H,40,41) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CESIUPFUCGHEPP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 657.19428341 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H34F3N3O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 657.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CN4CCN(CC4)C5=CC=C(C=C5)OC)OCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CN4CCN(CC4)C5=CC=C(C=C5)OC)OCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 129 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 657.19428341 45 0 0 0 0 0 0 0 1 -1