50898222 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 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 27 27 29 29 30 31 31 32 32 33 34 28 28 28 8 10 37 8 13 12 13 33 34 9 12 19 11 35 36 16 17 20 14 15 23 27 28 21 38 22 39 21 22 25 24 40 26 41 42 43 29 44 26 45 31 32 46 30 47 30 48 49 33 50 34 51 52 53 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 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 7.2641 8.2641 6.2641 4.666 5.5321 4.666 5.5321 4.666 3.8 5.5321 5.5321 3.8 5.5321 6.3981 7.2641 6.3981 4.666 5.5321 2.9061 2.9061 6.3981 4.666 6.3981 2 5.5321 2 8.1301 7.2641 7.2641 8.1301 6.3981 4.666 6.3981 4.666 6.1426 5.7441 4.1291 6.935 4.1291 2.9132 2.9132 6.935 4.1291 5.8612 1.4643 1.4643 8.6671 7.2641 8.6671 6.935 4.1291 6.935 4.1291 1.5 2.5 2.5 1 2.5 4 -5.5 2 2.5 0.5 -0.5 3.5 3.5 4 3.5 -1 -1 -2.5 1.9653 4.0347 -2 -2 5 2.4792 -3.5 3.5208 4 2.5 5.5 5 -4 -4 -5 -5 0.3923 1.0826 0.69 -0.69 -0.69 1.3454 4.6546 -2.31 -2.31 5.31 2.1671 3.8329 3.69 6.12 5.31 -3.69 -3.69 -5.31 -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 5 5 6 6 7 7 8 9 9 11 11 12 14 14 15 16 17 18 18 19 20 23 24 25 25 27 29 31 32 8 13 12 13 33 34 9 12 19 16 17 20 15 23 27 21 22 21 22 24 26 29 26 31 32 30 30 33 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 630 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B81800000000000000000000000000000000000003C78C1020000000000B1FC00001D00100000000C08C11F143DF0F6C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000000001200008000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-(4-pyridyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-pyridin-4-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(4-pyridyl)benzyl]-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H19F3N4/c28-27(29,30)23-7-3-1-5-21(23)26-33-24-8-4-2-6-22(24)25(34-26)32-17-18-9-11-19(12-10-18)20-13-15-31-16-14-20/h1-16H,17H2,(H,32,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OZHWJTKJRJQEKI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.15618111 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H19F3N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CC=NC=C5)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)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 2021.10.14 50.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.15618111 34 0 0 0 0 0 0 0 1 -1