11697697 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 55 9 9 9 8 8 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 1 1 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 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 20 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 29 30 31 31 31 15 16 19 9 10 13 17 19 20 20 21 11 32 33 12 34 35 12 36 37 38 39 14 40 41 15 42 43 44 45 22 23 25 26 19 21 24 29 27 25 46 26 47 28 31 48 49 30 50 30 51 52 53 54 55 1 1 1 1 1 2 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 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 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 54 55 2 3.0115 3.9999 9.0785 4.7483 12.5426 5.6144 4.7483 12.6471 13.4561 13.6252 14.1252 11.6765 10.8105 9.9445 8.2124 6.4804 3.8823 4.7483 5.6144 3.8823 7.3464 8.2124 2.9884 6.4804 7.3464 2.9884 2.0823 6.4804 2.0823 2.9999 12.0271 12.5823 13.9577 13.1461 13.4337 14.1916 14.6268 14.5401 12.0751 11.278 10.412 11.209 10.343 9.546 7.3464 8.7494 5.9434 7.3464 2.9955 1.5466 6.7904 7.0173 6.1704 1.5466 -0.7123 -1.7006 -0.6891 -1.1661 -0.6661 -1.1661 0.8339 2.3339 -2.1606 -0.7594 -2.3686 -1.5025 -0.6661 -1.1661 -0.6661 -0.6661 0.3339 0.8339 0.3339 1.8339 1.8339 -1.1661 0.3339 0.2992 -0.6661 0.8339 2.3686 0.8131 2.3339 1.8547 -0.7007 -2.1606 -2.7772 -0.395 -0.2224 -2.9582 -2.6207 -1.867 -1.0418 -0.1912 -0.1912 -1.6411 -1.6411 -0.1912 -0.1912 -1.7861 0.6439 -0.9761 1.4539 2.9885 0.501 1.797 2.6439 2.8708 2.1668 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 16 16 17 17 18 18 18 21 22 23 24 27 28 19 20 20 21 22 23 25 26 19 21 24 27 25 26 28 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 655 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3180000000000000000000000000000160000000306080000000000000814000001F00000000000C0CE1981633C683000400A802277274008208012522000988011E6CC80C263AC4FD9B8639A8E6C411C8E947B8C8808E80400040001200000080008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-[4-[3-(1-pyrrolidinyl)propoxy]phenyl]-5-(trifluoromethyl)-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-[4-(3-pyrrolidinopropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DDDZBLNULGDPGA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.18206150 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H24F3N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=CC=CC(=C2C(=O)N1C3=CC=C(C=C3)OCCCN4CCCC4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=CC=CC(=C2C(=O)N1C3=CC=C(C=C3)OCCCN4CCCC4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.18206150 31 0 0 0 0 0 0 0 1 5