50898213 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 17 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 27 27 29 29 30 31 31 32 32 33 34 34 35 33 28 28 28 8 9 38 9 13 12 13 11 36 37 10 12 19 16 17 22 14 18 24 20 21 23 20 39 21 40 27 28 25 41 42 43 26 44 31 32 29 45 26 46 47 30 48 30 49 50 33 51 34 52 35 35 53 54 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 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 3.8 8.2641 7.2641 6.2641 4.666 5.5321 4.666 5.5321 4.666 3.8 5.5321 3.8 5.5321 6.3981 5.5321 6.3981 4.666 7.2641 2.9061 6.3981 4.666 2.9061 5.5321 6.3981 2 2 8.1301 7.2641 7.2641 8.1301 4.666 6.3981 4.666 6.3981 5.5321 6.1426 5.7441 4.1291 6.935 4.1291 2.9132 6.935 4.1291 2.9132 5.8612 1.4643 1.4643 8.6671 7.2641 8.6671 4.1291 6.935 6.935 5.5321 -5.5 2.5 1.5 2.5 1 2.5 4 0.5 2 2.5 -0.5 3.5 3.5 4 -2.5 -1 -1 3.5 1.9653 -2 -2 4.0347 -3.5 5 2.4792 3.5208 4 2.5 5.5 5 -4 -4 -5 -5 -5.5 0.3923 1.0826 0.69 -0.69 -0.69 1.3454 -2.31 -2.31 4.6546 5.31 2.1671 3.8329 3.69 6.12 5.31 -3.69 -3.69 -5.31 -6.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 9 10 10 11 11 12 14 14 15 15 16 17 18 19 22 23 23 24 25 27 29 31 32 33 34 9 13 12 13 10 12 19 16 17 22 18 24 20 21 20 21 27 25 26 31 32 29 26 30 30 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 668 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B01800400000000000000000000000000000000003C60C1820000000000B1F400001D02100000000C0AC11F3431F0F6C81000A003266264008280292107A00998A03866988828A2C1DBD1842408688002C8C8271080C00EC0000020001200008000004000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-(3-chlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-(3-chlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[[4-(3-chlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-(3-chlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-(3-chlorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(3-chlorophenyl)benzyl]-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H19ClF3N3/c29-21-7-5-6-20(16-21)19-14-12-18(13-15-19)17-33-26-23-9-2-4-11-25(23)34-27(35-26)22-8-1-3-10-24(22)28(30,31)32/h1-16H,17H2,(H,33,34,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UOEVQCATFRIETA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 489.1219598 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H19ClF3N3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 489.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CC(=CC=C5)Cl)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CC(=CC=C5)Cl)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 489.1219598 35 0 0 0 0 0 0 0 1 -1