60167927 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 55 56 57 17 9 9 9 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 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 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 35 36 37 37 38 35 34 34 34 39 39 39 11 13 42 13 17 16 17 12 40 41 20 21 14 16 25 18 22 23 27 19 26 29 24 30 22 43 23 44 45 46 33 34 31 47 28 48 32 49 35 39 36 50 37 51 32 52 53 38 54 36 55 38 56 57 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 53 54 55 56 57 5.5321 8.2641 7.2641 6.2641 2.934 3.3 4.3 4.666 5.5321 4.666 5.5321 5.5321 4.666 3.8 5.5321 3.8 5.5321 5.5321 6.3981 6.3981 4.666 6.3981 4.666 7.2641 2.9061 4.666 2.9061 4.666 6.3981 6.3981 2 2 8.1301 7.2641 5.5321 6.3981 7.2641 8.1301 3.8 6.1426 5.7441 4.1291 6.935 4.1291 6.935 4.1291 2.9132 4.1291 2.9132 6.935 5.8612 1.4643 1.4643 8.6671 6.935 7.2641 8.6671 -6 3 2 3 -5.5 -4.134 -5.866 1.5 3 4.5 1 -0 2.5 3 -2 4 4 -3 4.5 -0.5 -0.5 -1.5 -1.5 4 2.4653 -3.5 4.5347 -4.5 -3.5 5.5 2.9792 4.0208 4.5 3 -5 -4.5 6 5.5 -5 0.8923 1.5826 1.19 -0.19 -0.19 -1.81 -1.81 1.8454 -3.19 5.1546 -3.19 5.81 2.6671 4.3329 4.19 -4.81 6.62 5.81 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 9 9 10 10 12 12 13 14 14 15 15 16 18 18 19 19 20 21 24 25 26 27 28 29 30 31 33 35 37 13 17 16 17 20 21 14 16 25 22 23 27 26 29 24 30 22 23 33 31 28 32 35 36 37 32 38 36 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 786 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 00000371E07B01C00400000000000000000000000000000000003C60C1820000000000B1F400001D02100000000C0AC11F3431F0F6C81000A003266264008280292107A00998A03866988828A2C1DBD1842408688002C8C8271080C00EC4000200001300008800040000260000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-[4-chloranyl-3-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[4-chloro-3-(trifluoromethyl)phenyl]benzyl]-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H18ClF6N3/c30-24-14-13-19(15-23(24)29(34,35)36)18-11-9-17(10-12-18)16-37-26-21-6-2-4-8-25(21)38-27(39-26)20-5-1-3-7-22(20)28(31,32)33/h1-15H,16H2,(H,37,38,39) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IHFLCMGTCAYOMF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.1093443 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H18ClF6N3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CC(=C(C=C5)Cl)C(F)(F)F)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CC(=C(C=C5)Cl)C(F)(F)F)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.1093443 39 0 0 0 0 0 0 0 1 -1