60167893 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 13 13 14 14 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 30 30 32 32 33 33 34 35 36 36 37 31 31 31 38 38 38 11 12 41 12 16 15 16 35 37 14 39 40 13 15 22 19 20 26 17 21 27 23 24 25 23 42 24 43 30 31 28 44 45 46 33 35 29 47 32 48 29 49 50 34 51 34 52 36 53 54 55 37 56 38 1 1 1 1 1 1 1 1 1 2 1 1 2 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 2 1 1 1 1 2 1 1 1 1 2 1 2 1 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 8.2641 7.2641 6.2641 5.5321 6.5321 4.5321 4.666 5.5321 4.666 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 5.5321 2.9061 6.3981 2 2 8.1301 7.2641 7.2641 6.3981 8.1301 4.666 6.3981 5.5321 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 6.935 8.6671 4.1291 6.935 3.5 2.5 3.5 -6.5 -5.5 -5.5 2 3.5 5 -4 1.5 3 3.5 0.5 4.5 4.5 5 -1.5 0 -0 4.5 2.9653 -1 -1 -2.5 5.0347 6 3.4792 4.5208 5 3.5 6.5 -3 6 -3 -4 -4.5 -5.5 1.3923 2.0826 1.69 0.31 0.31 2.3454 -1.31 -1.31 5.6546 6.31 3.1671 4.8329 4.69 7.12 -2.69 6.31 -2.69 -4.31 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 13 13 14 14 15 17 17 18 18 19 20 21 22 25 25 26 27 28 30 32 33 36 12 16 15 16 35 37 13 15 22 19 20 26 21 27 23 24 23 24 30 28 33 35 29 32 29 34 34 36 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 753 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 00000371E07B81C00000000000000000000000000000000000003C78C1020000000000B1FC00001D00100000000C08C11F143DF0F6C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000000001200008000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(trifluoromethyl)phenyl]-N-[[4-[6-(trifluoromethyl)-3-pyridyl]phenyl]methyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(trifluoromethyl)phenyl]-N-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(trifluoromethyl)phenyl]-<I>N</I>-[[4-[6-(trifluoromethyl)pyridin-3-yl]phenyl]methyl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(trifluoromethyl)phenyl]-N-[[4-[6-(trifluoromethyl)pyridin-3-yl]phenyl]methyl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(trifluoromethyl)phenyl]-N-[[4-[6-(trifluoromethyl)pyridin-3-yl]phenyl]methyl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-[4-[6-(trifluoromethyl)-3-pyridyl]benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H18F6N4/c29-27(30,31)22-7-3-1-5-20(22)26-37-23-8-4-2-6-21(23)25(38-26)36-15-17-9-11-18(12-10-17)19-13-14-24(35-16-19)28(32,33)34/h1-14,16H,15H2,(H,36,37,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QQRNLEFPCILQGS-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=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CN=C(C=C5)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=CN=C(C=C5)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 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