25145157 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 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 25 26 27 28 28 28 11 12 9 10 13 13 14 13 16 14 17 39 11 29 30 12 31 32 33 34 35 36 15 16 19 20 18 37 38 23 24 21 40 22 41 22 42 43 26 44 27 45 26 27 28 46 47 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 6.5321 5.5321 4.5321 8.1301 6.3981 5.5321 4.666 4.666 7.2641 6.3981 8.1301 7.2641 5.5321 4.666 3.8 3.8 5.5321 5.5321 2.9061 2.9061 2 2 4.666 6.3981 5.5321 4.666 6.3981 5.5321 6.8656 7.6626 6.186 5.7875 8.3422 8.7407 7.6626 6.8656 6.1426 5.7441 4.1291 2.9132 2.9132 1.4643 1.4643 4.1291 6.935 4.1291 6.935 -4 -5 -4 4.5 3.5 2 3.5 0.5 3 4.5 3.5 5 3 1.5 2 3 -0 -1 1.4653 3.5347 1.9792 3.0208 -1.5 -1.5 -3 -2.5 -2.5 -4 2.525 2.525 5.0826 4.3923 2.9174 3.6077 5.475 5.475 -0.1077 0.5826 0.19 0.8454 4.1546 1.6671 3.3329 -1.19 -1.19 -2.81 -2.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 14 15 15 16 18 18 19 20 21 23 24 25 25 13 14 13 16 15 16 19 20 23 24 21 22 22 26 27 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 492 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA1800000000000000000000000000000000000003C7881000000000000B1F400001F00100000000C08E19E1631F0F7C81400A003266264008280292102A00998A03864988A28A2C0D9D1872408688002D8C8271080000E40000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-morpholino-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-morpholinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-morpholin-4-yl-<I>N</I>-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-morpholin-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-morpholin-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-morpholinoquinazolin-4-yl)-[4-(trifluoromethyl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H19F3N4O/c21-20(22,23)15-7-5-14(6-8-15)13-24-18-16-3-1-2-4-17(16)25-19(26-18)27-9-11-28-12-10-27/h1-8H,9-13H2,(H,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YKFPLYKCRUHBMX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.15109573 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H19F3N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.15109573 28 0 0 0 0 0 0 0 1 -1