69993090 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 70 71 72 73 74 75 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 1 1 1 1 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 23 23 24 24 25 25 25 26 26 27 28 29 29 29 30 30 30 31 32 32 33 33 34 34 35 35 36 36 37 38 38 38 15 22 31 13 15 45 14 16 46 11 22 56 26 31 68 12 15 39 14 40 41 17 18 19 42 43 20 21 44 47 48 49 50 51 52 53 54 55 23 24 57 58 59 26 27 60 28 61 27 28 29 62 63 64 65 30 66 67 69 70 71 32 33 34 35 72 36 73 37 38 37 74 75 1 1 1 2 2 2 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 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 9 12 15 39 3 1 16 8 20 21 44 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 70 71 72 73 74 75 9.0622 8.0622 7.0622 2.866 6.3301 5.4641 3.732 6.3301 4.5981 6.3301 4.5981 5.4641 2.866 5.4641 3.732 6.3301 2 3.366 2.366 7.1962 5.4641 5.4641 8.0622 7.1962 8.9282 5.4641 8.9282 8.0622 9.7942 9.7942 6.3301 7.1962 7.1962 8.0622 8.0622 8.9282 8.9282 8.0622 5.135 6.0747 5.6762 4.8535 5.252 6.8671 4.269 6.8671 1.69 1.4631 2.31 2.8291 3.676 3.903 2.903 2.056 1.8291 4.0611 5.1541 4.9272 5.7741 8.0622 6.6592 5.252 4.8535 9.4651 8.0622 10.4048 10.0063 6.8671 9.1742 9.7942 10.4142 6.6592 8.0622 9.4651 9.4651 6 7 6 -1 0 3.5 -2.5 -3 0 2 -1 -1.5 -3 -2.5 -1.5 -4 -3.5 -3.866 -2.134 -4.5 -4.5 0.5 -4 -5.5 -5.5 1.5 -4.5 -6 -6 -7 3 3.5 4.5 3 5 3.5 4.5 6 -0.69 -1.6077 -0.9174 -2.3923 -3.0826 -3.69 -2.81 -2.69 -2.9631 -3.81 -4.0369 -4.176 -4.403 -3.556 -1.824 -1.597 -2.444 0.31 -3.9631 -4.81 -5.0369 -3.38 -5.81 2.0826 1.3923 -4.19 -6.62 -6.1077 -5.4174 1.69 -7 -7.62 -7 4.81 2.38 3.19 4.81 3 3 8 8 8 8 8 8 8 8 8 8 8 8 11 16 20 20 23 24 25 25 32 32 33 34 35 36 12 21 23 24 27 28 27 28 33 34 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 776 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB180000000000000000000000000000000000000306000000000000000014000001F00100000000CA8C19814320082C000008802215210008200002400000888818804C808603280D5319421086096008889871C88C08E40000200000000008000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[1-(tert-butylcarbamoyl)-3-[1-(4-ethylphenyl)ethylamino]propyl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[1-(tert-butylamino)-4-[1-(4-ethylphenyl)ethylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[[1-(<I>tert</I>-butylamino)-4-[1-(4-ethylphenyl)ethylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[1-(tert-butylamino)-4-[1-(4-ethylphenyl)ethylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[1-(tert-butylamino)-4-[1-(4-ethylphenyl)ethylamino]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-3-(trifluoromethyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[1-(tert-butylcarbamoyl)-3-[1-(4-ethylphenyl)ethylamino]propyl]amino]-2-keto-ethyl]-3-(trifluoromethyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H37F3N4O3/c1-6-19-10-12-20(13-11-19)18(2)32-15-14-23(26(38)35-27(3,4)5)34-24(36)17-33-25(37)21-8-7-9-22(16-21)28(29,30)31/h7-13,16,18,23,32H,6,14-15,17H2,1-5H3,(H,33,37)(H,34,36)(H,35,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JAIXTTBCSNKXIR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 534.28177554 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H37F3N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 534.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)C(C)NCCC(C(=O)NC(C)(C)C)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)C(C)NCCC(C(=O)NC(C)(C)C)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 534.28177554 38 2 0 2 0 0 0 0 1 -1