53316293 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 17 9 9 9 9 9 9 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 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 6 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 17 17 17 18 18 19 19 20 20 20 21 21 21 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 35 35 36 36 38 38 39 40 40 40 34 37 37 37 41 41 41 22 40 22 14 16 17 13 16 16 21 48 15 18 42 15 20 22 19 43 44 23 24 25 26 45 46 47 27 49 50 29 51 30 52 28 53 31 54 33 35 32 37 34 55 34 56 32 57 58 36 59 38 60 39 41 39 61 62 63 64 65 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 13 11 15 18 42 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 6.3301 2 2.366 3.366 13.2583 12.8923 11.8923 3.732 4.5981 6.3301 7.1962 8.0622 6.3301 5.4641 5.4641 7.1962 6.3301 6.3301 5.4641 4.5981 8.9282 4.5981 5.4641 7.1962 4.5981 5.4641 9.7942 3.732 5.4641 7.1962 4.5981 3.732 10.6603 6.3301 9.7942 11.5263 2.866 10.6603 11.5263 2.866 12.3923 6.8671 6.5422 6.9407 4.2881 4.0611 4.9081 8.0622 9.3267 8.5297 4.9272 7.7331 4.5981 6.001 4.9272 7.7331 4.5981 3.1951 10.6603 9.2573 10.6603 12.0632 3.176 2.3291 2.556 4.5 -2 -3.366 -1.634 -0.5 -1.866 -0.134 0 1.5 -1.5 -0 -1.5 0.5 -1 0 -1 -2.5 1.5 -3 -1.5 -1 0.5 2 2 -2.5 -4 -1.5 -3 3 3 -4.5 -4 -1 3.5 -2.5 -1.5 -2.5 -3 -2.5 0.5 -1 0.81 -3.0826 -2.3923 -0.9631 -1.81 -2.0369 -2.12 -0.5251 -0.5251 1.69 1.69 -1.88 -4.31 3.31 3.31 -5.12 -4.31 -0.38 -2.81 -3.62 -2.81 1.0369 0.81 -0.0369 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 18 18 19 19 23 24 25 26 27 27 28 29 30 31 33 35 36 38 18 23 24 25 26 29 30 28 31 33 35 32 34 34 32 36 38 39 39 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 977 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B31C00400000000000000000000000000000000003060C1000000000000015000001F02100000000C2AC19836330883C00400A80224D26C008200012005000988810806C888243A81BB118430086E800288A94798C8E08E04000200000000000800040000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(4-chlorophenyl)-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-chlorophenyl)-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(4-chlorophenyl)-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]-4<I>H</I>-pyrimidine-5-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(4-chlorophenyl)-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(4-chlorophenyl)-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-chlorophenyl)-6-methyl-1-[3-(trifluoromethyl)benzyl]-2-[[3-(trifluoromethyl)benzyl]amino]-4H-pyrimidine-5-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C29H24ClF6N3O2/c1-17-24(26(40)41-2)25(20-9-11-23(30)12-10-20)38-27(37-15-18-5-3-7-21(13-18)28(31,32)33)39(17)16-19-6-4-8-22(14-19)29(34,35)36/h3-14,25H,15-16H2,1-2H3,(H,37,38) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HPPRCYLONFPZTH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 595.1461237 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H24ClF6N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 596.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(N=C(N1CC2=CC(=CC=C2)C(F)(F)F)NCC3=CC(=CC=C3)C(F)(F)F)C4=CC=C(C=C4)Cl)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(N=C(N1CC2=CC(=CC=C2)C(F)(F)F)NCC3=CC(=CC=C3)C(F)(F)F)C4=CC=C(C=C4)Cl)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 53.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 595.1461237 41 1 0 1 0 0 0 0 1 -1