53383459 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 9 9 9 8 8 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 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 1 1 1 1 1 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 19 20 21 23 23 24 24 25 25 25 26 26 27 27 27 28 28 29 30 30 31 31 32 32 32 33 33 34 34 35 35 35 36 37 37 37 38 38 38 16 19 22 14 15 19 16 17 18 20 21 22 27 53 12 13 16 39 14 40 41 15 42 43 44 45 46 47 20 22 48 21 23 25 24 26 28 49 30 31 50 51 52 29 54 32 55 56 29 57 58 33 59 34 60 35 61 62 36 63 36 64 37 65 66 38 67 68 69 1 1 1 2 2 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 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 17 8 20 22 48 3 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 10.1603 11.5263 11.1603 7.1962 2 8.9282 3.732 6.3301 6.3301 8.5623 5.4641 4.5981 5.4641 3.732 4.5981 6.3301 7.1962 5.4641 2.866 7.1962 5.4641 8.0622 4.5702 8.0622 2.866 4.5702 9.5622 3.6641 3.6641 8.0622 8.9282 10.0622 8.9282 9.7942 11.0622 9.7942 11.5622 10.6603 5.4641 4.9966 4.1996 5.6762 6.0747 3.52 3.1215 4.1996 4.9966 7.1962 4.5773 2.246 2.866 3.486 8.2522 4.5773 10.1448 9.4545 3.1284 3.1284 7.5252 8.9282 9.4796 10.1698 8.9282 10.3312 11.6448 10.9545 11.0252 11.8722 12.0991 4.183 3.817 2.451 -1.683 -2.683 0.317 -2.683 -0.183 1.817 -1.049 -1.683 -1.183 -2.683 -1.683 -3.183 -1.183 0.317 0.317 -3.183 1.317 1.317 -0.183 -0.2177 1.817 -4.183 1.8516 -1.049 0.2962 1.3378 2.817 1.317 -1.9151 3.317 1.817 -1.9151 2.817 -2.7811 3.317 -1.063 -0.7081 -0.7081 -3.2656 -2.5753 -1.1004 -1.7907 -3.658 -3.658 -0.303 -0.8376 -4.183 -4.803 -4.183 -1.586 2.4716 -0.837 -0.4385 -0.0159 1.6499 3.127 0.697 -2.1271 -2.5256 3.937 1.507 -1.703 -1.3045 -3.0911 -3.318 -2.4711 3 8 8 8 8 8 8 8 8 8 8 8 8 17 18 18 21 23 24 24 26 28 30 31 33 34 22 21 23 26 28 30 31 29 29 33 34 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 892 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1800000000000000000000000000000000000003C6081000000000000814000001F00100000000D28C1981432C083C00000A80325725400820000210200088881B874980860B2C091B1942008609600C8C8071C88C08E40000000000000208000000000000040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1-acetylpiperidine-4-carbonyl)-N-butyl-3-[4-(trifluoromethyl)phenyl]-2H-quinoxaline-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(1-acetyl-4-piperidinyl)-oxomethyl]-N-butyl-3-[4-(trifluoromethyl)phenyl]-2H-quinoxaline-2-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1-acetylpiperidine-4-carbonyl)-<I>N</I>-butyl-3-[4-(trifluoromethyl)phenyl]-2<I>H</I>-quinoxaline-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1-acetylpiperidine-4-carbonyl)-N-butyl-3-[4-(trifluoromethyl)phenyl]-2H-quinoxaline-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-butyl-1-(1-ethanoylpiperidin-4-yl)carbonyl-3-[4-(trifluoromethyl)phenyl]-2H-quinoxaline-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1-acetylisonipecotoyl)-N-butyl-3-[4-(trifluoromethyl)phenyl]-2H-quinoxaline-2-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H31F3N4O3/c1-3-4-15-32-26(37)25-24(19-9-11-21(12-10-19)28(29,30)31)33-22-7-5-6-8-23(22)35(25)27(38)20-13-16-34(17-14-20)18(2)36/h5-12,20,25H,3-4,13-17H2,1-2H3,(H,32,37) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RMKDHZDPRBJAGM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.23482535 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H31F3N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNC(=O)C1C(=NC2=CC=CC=C2N1C(=O)C3CCN(CC3)C(=O)C)C4=CC=C(C=C4)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNC(=O)C1C(=NC2=CC=CC=C2N1C(=O)C3CCN(CC3)C(=O)C)C4=CC=C(C=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.23482535 38 1 0 1 0 0 0 0 1 -1