60167838 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 31 31 32 33 33 34 30 30 30 8 9 37 9 13 12 13 32 34 11 35 36 10 12 18 15 16 21 14 22 24 19 38 20 39 19 20 26 25 40 41 42 27 43 23 44 28 30 29 45 27 46 31 32 47 29 48 49 33 50 51 34 52 53 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 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 9.4962 9.8622 8.4962 4.666 5.5321 4.666 6.3981 5.5321 4.666 3.8 5.5321 3.8 5.5321 6.3981 6.3981 4.666 5.5321 2.9061 6.3981 4.666 2.9061 7.2641 8.1301 6.3981 2 5.5321 2 8.1301 7.2641 8.9962 4.666 6.3981 4.666 5.5321 6.1426 5.7441 4.1291 6.935 4.1291 2.9132 6.935 4.1291 2.9132 7.2641 5.8612 1.4643 1.4643 8.6671 7.2641 4.1291 6.935 4.1291 5.5321 4.366 3 2.634 1 2.5 4 -5 0.5 2 2.5 -0.5 3.5 3.5 4 -1 -1 -2.5 1.9653 -2 -2 4.0347 3.5 4 5 2.4792 -3.5 3.5208 5 5.5 3.5 -4 -4 -5 -5.5 0.3923 1.0826 0.69 -0.69 -0.69 1.3454 -2.31 -2.31 4.6546 2.88 5.31 2.1671 3.8329 5.31 6.12 -3.69 -3.69 -5.31 -6.12 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 5 5 6 6 7 7 9 10 10 11 11 12 14 14 15 16 17 17 18 21 22 23 24 25 26 26 28 31 33 9 13 12 13 32 34 10 12 18 15 16 21 22 24 19 20 19 20 25 27 23 28 29 27 31 32 29 33 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 636 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07B81800000000000000000000000000000000000003C78C1020000000000B1FC00001D00100000000C08C11F143DF0F6C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000200000200008000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(3-pyridyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(3-pyridinyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(4-pyridin-3-ylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-pyridin-3-ylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-pyridin-3-ylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(3-pyridyl)benzyl]-[2-[3-(trifluoromethyl)phenyl]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H19F3N4/c28-27(29,30)22-7-3-5-20(15-22)25-33-24-9-2-1-8-23(24)26(34-25)32-16-18-10-12-19(13-11-18)21-6-4-14-31-17-21/h1-15,17H,16H2,(H,32,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RUUYLIDXQAGSON-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.15618111 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H19F3N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)C(F)(F)F)NCC4=CC=C(C=C4)C5=CN=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)C(F)(F)F)NCC4=CC=C(C=C4)C5=CN=CC=C5 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 2021.05.07 456.15618111 34 0 0 0 0 0 0 0 1 -1