50898193 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 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 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 28 30 30 31 32 32 33 33 34 35 35 34 36 29 29 29 9 10 39 10 14 13 14 12 37 38 11 13 20 17 18 23 15 19 25 21 22 24 21 40 22 41 28 29 26 42 43 44 27 45 32 33 30 46 27 47 48 31 49 31 50 51 34 52 35 53 36 36 54 1 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 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 5.5321 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 4.666 6.3981 7.2641 2.9061 4.666 6.3981 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 4.1291 6.935 2.9132 4.1291 6.935 2.9132 5.8612 1.4643 1.4643 8.6671 7.2641 8.6671 4.1291 6.935 6.935 -5 -6 3 2 3 1.5 3 4.5 1 2.5 3 -0 4 4 4.5 -2 -0.5 -0.5 4 2.4653 -1.5 -1.5 4.5347 -3 5.5 2.9792 4.0208 4.5 3 6 5.5 -3.5 -3.5 -4.5 -4.5 -5 0.8923 1.5826 1.19 -0.19 -0.19 1.8454 -1.81 -1.81 5.1546 5.81 2.6671 4.3329 4.19 6.62 5.81 -3.19 -3.19 -4.81 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 7 7 8 8 10 11 11 12 12 13 15 15 16 16 17 18 19 20 23 24 24 25 26 28 30 32 33 34 35 10 14 13 14 11 13 20 17 18 23 19 25 21 22 21 22 28 26 27 32 33 30 27 31 31 34 35 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 702 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 00000371E07B01800600000000000000000000000000000000003C60C1820000000000B1F400001D02100000000C0AC11F3431F0F6C81000A003266264008280292107A0099AE03866988828A2C1DBD1842408688002C8C8271080C00EC4000020001200048800004000240008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)benzyl]-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H18Cl2F3N3/c29-23-14-13-19(15-24(23)30)18-11-9-17(10-12-18)16-34-26-21-6-2-4-8-25(21)35-27(36-26)20-5-1-3-7-22(20)28(31,32)33/h1-15H,16H2,(H,34,35,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VQAOTOOTFMFWRV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.0829875 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H18Cl2F3N3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 524.4 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(=C(C=C5)Cl)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(=C(C=C5)Cl)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 2021.10.14 523.0829875 36 0 0 0 0 0 0 0 1 -1