56840689 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 9 8 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 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 17 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 31 25 30 30 30 18 10 11 14 12 13 15 16 18 21 16 20 12 32 33 13 34 35 36 37 38 39 16 40 41 17 42 43 44 45 46 19 20 22 23 25 26 24 47 27 48 27 30 28 29 49 50 31 51 31 52 53 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 2 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 7.2602 2 2.3608 3.3674 6.3942 8.1263 8.1263 7.2602 6.3942 7.2602 8.9923 7.2602 8.9923 8.1263 8.1263 7.2602 8.9923 6.3942 5.5282 5.5282 8.1263 4.6342 4.6342 3.7282 8.1263 8.9923 3.7282 8.9923 9.8583 2.8641 9.8583 6.6497 7.0482 9.2044 9.6029 7.0482 6.6497 9.6029 9.2044 8.3383 8.7368 7.9142 7.5157 9.3023 9.5292 8.6823 4.6414 4.6414 8.9923 3.1924 8.9923 10.3953 10.3953 -4 -3.0275 -1.6601 -3.3882 -3.5 0.5 2.5 -2 -0.5 1 1 2 2 -0.5 3.5 -1 4 -2.5 -2 -1 -2.5 -2.5347 -0.4653 -2.0208 -3.5 -2 -0.9792 -4 -2.5 -2.5242 -3.5 1.1077 0.4174 0.4174 1.1077 2.5826 1.8923 1.8923 2.5826 -1.0826 -0.3923 4.0826 3.3923 3.4631 4.31 4.5369 -3.1546 0.1546 -1.38 -0.6671 -4.62 -2.19 -3.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 18 19 19 20 21 21 22 23 24 25 26 28 29 16 18 16 20 19 20 22 23 25 26 24 27 27 28 29 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 677 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E07BA1C00000000000000000000000000000000000003C6081000000000000814000001F00000000000C08C1981C33C083000000A802277274008200012502000988011864C808603AC0DD91942188608400C8C9C71888408E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-ethyl-1-piperazinyl)methyl]-3-(2-fluorophenyl)-6-(trifluoromethyl)-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-ethylpiperazino)methyl]-3-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22F4N4O/c1-2-28-9-11-29(12-10-28)14-20-27-18-8-7-15(22(24,25)26)13-16(18)21(31)30(20)19-6-4-3-5-17(19)23/h3-8,13H,2,9-12,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KSHQVJLZIPALLB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.17297399 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22F4N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)C(F)(F)F)C(=O)N2C4=CC=CC=C4F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)C(F)(F)F)C(=O)N2C4=CC=CC=C4F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.17297399 31 0 0 0 0 0 0 0 1 -1