60167854 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 9 9 9 9 9 9 7 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 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 16 16 16 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 31 32 32 33 34 35 37 36 36 36 38 38 38 11 13 41 13 17 15 17 35 37 12 39 40 18 19 14 15 24 25 20 21 23 22 20 42 21 43 44 45 27 28 30 32 26 46 29 47 29 50 33 48 34 49 51 35 52 33 34 36 37 53 54 55 38 56 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 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 48 49 50 51 52 53 54 55 56 9.8622 8.4962 9.4962 2.934 4.3 3.3 4.666 5.5321 4.666 5.5321 5.5321 5.5321 4.666 3.8 3.8 5.5321 5.5321 4.666 6.3981 4.666 6.3981 6.3981 5.5321 2.9061 2.9061 2 6.3981 7.2641 2 4.666 8.1301 6.3981 7.2641 8.1301 4.666 8.9962 6.3981 3.8 6.1426 5.7441 4.1291 4.1291 6.935 4.1291 6.935 2.9132 2.9132 5.8612 7.2641 1.4643 1.4643 4.1291 6.935 7.2641 8.6671 6.935 6 6.366 4.634 -6 -6.366 -4.634 1 2.5 4 -5.5 0.5 -0.5 2 2.5 3.5 -2.5 3.5 -1 -1 -2 -2 4 -3.5 1.9653 4.0347 2.4792 5 3.5 3.5208 -4 5 -4 5.5 4 -5 5.5 -5 -5.5 0.3923 1.0826 0.69 -0.69 -0.69 -2.31 -2.31 1.3454 4.6546 5.31 2.88 2.1671 3.8329 -3.69 -3.69 6.12 3.69 -5.31 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 8 8 9 9 10 10 12 12 13 14 14 15 16 16 18 19 22 22 23 23 24 25 26 27 28 30 31 31 32 13 17 15 17 35 37 18 19 14 15 24 25 20 21 20 21 27 28 30 32 26 29 29 33 34 35 33 34 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 745 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 00000371E07B81C00000000000000000000000000000000000003C78C1020000000000B1FC00001D00100000000C08C11F143DF0F6C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(trifluoromethyl)phenyl]-N-[[4-[2-(trifluoromethyl)-4-pyridyl]phenyl]methyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(trifluoromethyl)phenyl]-N-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(trifluoromethyl)phenyl]-<I>N</I>-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]methyl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(trifluoromethyl)phenyl]-N-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]methyl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(trifluoromethyl)phenyl]-N-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]methyl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[4-(trifluoromethyl)phenyl]quinazolin-4-yl]-[4-[2-(trifluoromethyl)-4-pyridyl]benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H18F6N4/c29-27(30,31)21-11-9-19(10-12-21)25-37-23-4-2-1-3-22(23)26(38-25)36-16-17-5-7-18(8-6-17)20-13-14-35-24(15-20)28(32,33)34/h1-15H,16H2,(H,36,37,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UOJNRFJTRIGAJG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.14356556 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H18F6N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)C(F)(F)F)NCC4=CC=C(C=C4)C5=CC(=NC=C5)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)C(F)(F)F)NCC4=CC=C(C=C4)C5=CC(=NC=C5)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.14356556 38 0 0 0 0 0 0 0 1 -1