50898200 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 9 9 9 9 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 1 2 3 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 27 27 29 29 30 31 31 32 32 33 33 34 34 28 28 28 35 8 9 38 9 13 12 13 11 36 37 10 12 19 16 17 22 14 18 24 20 21 23 20 39 21 40 27 28 25 41 42 43 26 44 31 32 29 45 26 46 47 30 48 30 49 50 33 51 34 52 35 53 35 54 1 1 1 1 1 1 1 2 1 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 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 54 7.2641 8.2641 6.2641 5.5321 4.666 5.5321 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 2.9061 5.5321 6.3981 2 2 8.1301 7.2641 7.2641 8.1301 6.3981 4.666 6.3981 4.666 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 8.6671 6.935 4.1291 6.935 4.1291 2 3 3 -6 1.5 3 4.5 1 2.5 3 -0 4 4 4.5 -2 -0.5 -0.5 4 2.4653 -1.5 -1.5 4.5347 -3 5.5 2.9792 4.0208 4.5 3 6 5.5 -3.5 -3.5 -4.5 -4.5 -5 0.8923 1.5826 1.19 -0.19 -0.19 1.8454 -1.81 -1.81 5.1546 5.81 2.6671 4.3329 4.19 6.62 5.81 -3.19 -3.19 -4.81 -4.81 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 6 6 7 7 9 10 10 11 11 12 14 14 15 15 16 17 18 19 22 23 23 24 25 27 29 31 32 33 34 9 13 12 13 10 12 19 16 17 22 18 24 20 21 20 21 27 25 26 31 32 29 26 30 30 33 34 35 35 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 657 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B01C00000000000000000000000000000000000003C60C1820000000000B1F400001D00100000000C08C11F1C31F0F6C81000A003266264008280292102A00998A03864988828A2C0D9D1842408688002C8C8271080C00EC0000000001200008000000000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[4-(4-fluorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[4-(4-fluorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[[4-(4-fluorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[4-(4-fluorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[4-(4-fluorophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(4-fluorophenyl)benzyl]-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H19F4N3/c29-21-15-13-20(14-16-21)19-11-9-18(10-12-19)17-33-26-23-6-2-4-8-25(23)34-27(35-26)22-5-1-3-7-24(22)28(30,31)32/h1-16H,17H2,(H,33,34,35) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FWBSFQKPTOHOQA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.15151027 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H19F4N3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CC=C(C=C5)F)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CC=C(C=C5)F)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.15151027 35 0 0 0 0 0 0 0 1 -1