60167902 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 9 9 9 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 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 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 15 15 16 16 17 17 18 19 20 20 21 22 22 23 23 23 24 24 26 26 27 28 28 29 30 30 31 25 25 25 8 10 34 10 14 14 21 29 31 9 32 33 15 16 12 14 17 22 21 23 18 19 20 18 35 19 36 24 25 37 38 28 29 39 26 40 41 42 43 27 44 27 45 46 30 47 48 31 49 50 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 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 11.1603 9.7942 10.1603 8.0622 9.7942 10.6603 2.866 7.1962 6.3301 8.9282 11.5263 8.9282 4.5981 10.6603 6.3301 5.4641 11.5263 5.4641 4.5981 3.732 9.7942 12.3923 8.0622 12.3923 10.6603 13.2583 13.2583 2.866 3.732 2 2 7.5947 6.7976 8.0622 6.8671 5.4641 5.4641 4.0611 9.7942 12.3923 8.3722 7.5252 7.7522 12.3923 13.7953 13.7953 2.866 4.269 1.4631 1.4631 -1.866 -1.5 -0.134 0.5 0.5 2 -2.5 1 0.5 1 0.5 2 -0.5 1 -0.5 1 -0.5 -1 0.5 -1 2.5 1 2.5 -1 -1 0.5 -0.5 -0.5 -2 -1 -2 1.475 1.475 -0.12 -0.81 1.62 -1.62 0.81 3.12 1.62 3.0369 2.81 1.9631 -1.62 0.81 -0.81 0.12 -2.31 -0.69 -2.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 9 9 10 11 11 12 13 13 15 16 17 20 20 22 24 26 28 30 10 14 14 21 29 31 15 16 12 17 22 21 18 19 18 19 24 28 29 26 27 27 30 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 549 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B81800000000000000000000000000000000000003C788100000000000001F400001D00100000000C00C11B143FB096C81000A002326764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-N-[[4-(3-pyridyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-N-[[4-(3-pyridinyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-<I>N</I>-[(4-pyridin-3-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-N-[(4-pyridin-3-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-N-[(4-pyridin-3-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[4-(3-pyridyl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H19F3N4/c1-16-13-29-23(20-6-2-3-7-21(20)24(25,26)27)31-22(16)30-14-17-8-10-18(11-9-17)19-5-4-12-28-15-19/h2-13,15H,14H2,1H3,(H,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XJTZREXZKLEOEP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.15618111 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H19F3N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.15618111 31 0 0 0 0 0 0 0 1 -1