60167875 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 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 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 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 29 29 29 8 10 32 10 20 18 20 25 28 9 30 31 13 14 12 15 16 17 18 19 16 33 17 34 21 23 35 36 22 24 37 27 25 38 26 39 28 40 26 41 29 42 43 44 45 46 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 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 6.7641 8.1301 7.7641 4.666 5.5321 4.666 5.5321 5.5321 5.5321 4.666 5.5321 3.8 6.3981 4.666 5.5321 6.3981 4.666 3.8 2.9061 5.5321 6.3981 2.9061 4.666 2 6.3981 2 6.3981 4.666 7.2641 6.1426 5.7441 4.1291 6.935 4.1291 6.935 4.1291 2.9132 6.935 2.9132 4.1291 1.4643 1.4643 6.7081 6.935 6.0881 4.1291 -5.2003 -4.8343 -3.4683 2.1657 3.6657 5.1657 -4.3343 1.6657 0.6657 3.1657 -1.3343 3.6657 0.1657 0.1657 -2.3343 -0.8343 -0.8343 4.6657 3.131 4.6657 -2.8343 5.2003 -2.8343 3.6449 -3.8343 4.6865 5.1657 -3.8343 -4.3343 1.558 2.2483 1.8557 0.4757 0.4757 -1.1443 -1.1443 2.5111 -2.5243 5.8203 -2.5243 3.3328 4.9986 4.6288 5.4757 5.7026 -4.1443 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 9 10 11 11 12 12 13 14 15 15 18 19 21 22 23 24 10 20 18 20 25 28 13 14 12 16 17 18 19 16 17 21 23 22 24 25 26 28 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 521 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B81800000000000000000000000000000000000003C7881000000000000B1FC00001D00100000000C08C11F143FF0F6C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-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-methyl-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-methyl-<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-methyl-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-methyl-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-methylquinazolin-4-yl)-[4-[2-(trifluoromethyl)-4-pyridyl]benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17F3N4/c1-14-28-19-5-3-2-4-18(19)21(29-14)27-13-15-6-8-16(9-7-15)17-10-11-26-20(12-17)22(23,24)25/h2-12H,13H2,1H3,(H,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JBQXUGYJIFCRNE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.14053105 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H17F3N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=CC=CC=C2C(=N1)NCC3=CC=C(C=C3)C4=CC(=NC=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=CC=CC=C2C(=N1)NCC3=CC=C(C=C3)C4=CC(=NC=C4)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 2021.05.07 394.14053105 29 0 0 0 0 0 0 0 1 -1