60167803 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 35 37 37 38 36 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 7.2641 8.2641 7.2641 6.2641 2.934 4.3 3.3 4.666 5.5321 4.666 5.5321 5.5321 4.666 3.8 5.5321 3.8 5.5321 5.5321 6.3981 4.666 6.3981 4.666 6.3981 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 4.1291 6.935 4.1291 6.935 2.9132 4.1291 2.9132 6.935 5.8612 1.4643 1.4643 8.6671 5.5321 7.2641 8.6671 -5.067 2.933 1.933 2.933 -5.567 -5.933 -4.201 1.433 2.933 4.433 0.933 -0.067 2.433 2.933 -2.067 3.933 3.933 -3.067 4.433 -0.567 -0.567 -1.567 -1.567 3.933 2.3984 -3.567 4.4677 -4.567 -3.567 5.433 2.9122 3.9538 4.433 2.933 -5.067 -4.567 5.933 5.433 -5.067 0.8254 1.5156 1.123 -0.257 -0.257 -1.877 -1.877 1.7784 -3.257 5.0876 -3.257 5.743 2.6001 4.2659 4.123 -5.687 6.553 5.743 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 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 786 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B01C00400000000000000000000000000000000003C60C1820000000000B1F400001D02100000000C0AC11F3431F0F6C81000A003266264008280292107A00998A03866988828A2C1DBD1842408688002C8C8271080C00EC0000220001200008000044000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[4-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[4-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[[4-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[4-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[4-[3-chloranyl-5-(trifluoromethyl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[3-chloro-5-(trifluoromethyl)phenyl]benzyl]-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C29H18ClF6N3/c30-21-14-19(13-20(15-21)28(31,32)33)18-11-9-17(10-12-18)16-37-26-23-6-2-4-8-25(23)38-27(39-26)22-5-1-3-7-24(22)29(34,35)36/h1-15H,16H2,(H,37,38,39) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KYHXDLWWSXEKPO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 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 2019.06.18 C29H18ClF6N3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 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)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 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)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 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