19009708 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 9 9 9 7 7 7 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 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 4 5 5 6 6 7 7 8 8 9 9 11 11 11 11 12 12 13 13 13 14 14 16 16 16 17 17 17 18 18 19 19 20 20 21 22 23 24 24 25 25 25 26 26 27 28 28 29 29 31 32 32 32 13 15 39 15 27 23 27 9 30 10 30 10 52 12 16 33 34 15 23 14 35 36 19 20 25 37 38 18 21 22 24 26 21 40 22 41 42 43 44 28 30 45 46 47 29 48 32 31 49 31 50 51 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 11.1603 11.5263 10.1603 7.1962 8.9282 9.7942 4.7026 5.5116 5.6808 6.1808 7.1962 8.0622 7.1962 6.3301 8.0622 7.1962 4.5981 3.732 6.3301 5.4641 5.4641 4.5981 8.9282 3.732 6.3301 2.866 9.7942 2.866 2 4.5981 2 10.6603 6.5856 6.9841 7.4082 7.8067 7.8067 7.4082 6.6592 6.8671 5.4641 5.4641 4.0611 8.9282 6.6401 5.7932 6.0201 2.866 2.866 1.4631 1.4631 5.9329 2.2504 0.8844 0.5184 1.3844 1.3844 2.8844 -4.1101 -2.7088 -4.318 -3.452 3.3844 2.8844 0.3844 -0.1156 1.8844 4.3844 -1.1156 -1.6156 -1.1156 0.3844 -1.6156 -0.1156 3.3844 -2.6156 4.8844 -1.1156 1.8844 -3.1156 -1.6156 -3.1156 -2.6156 1.3844 3.4921 2.8018 -0.1982 0.4921 4.2768 4.967 1.6944 -1.4256 1.0044 -2.2356 0.1944 4.0044 5.4214 5.1944 4.3475 -0.4956 -3.7356 -1.3056 -2.9256 -4.8844 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 8 8 9 12 12 14 14 17 17 18 18 19 20 24 26 28 29 15 27 23 27 9 30 10 30 10 15 23 19 20 21 22 24 26 21 22 28 29 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 570 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B81800000000000000000000000000001600000003C608000000000000001F400001D00180000000C00C11B143FB096CA1000A2023267640082802B3100A01DF8A02844988828A2C0D951842408688002C8C8271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-propyl-<I>N</I>-[[4-[2-(2<I>H</I>-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-propyl-N-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-propyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H20F3N7/c1-2-5-16-13-27-21(22(23,24)25)28-19(16)26-12-14-8-10-15(11-9-14)17-6-3-4-7-18(17)20-29-31-32-30-20/h3-4,6-11,13H,2,5,12H2,1H3,(H,26,27,28)(H,29,30,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XYEUWUIQFFIDQY-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 2021.10.14 439.17322815 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H20F3N7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.17322815 32 0 0 0 0 0 0 0 1 -1