69993340 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 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 13 13 13 14 14 14 15 15 15 17 17 18 18 19 20 20 21 21 22 22 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 30 30 31 31 32 32 33 33 34 34 35 36 36 36 16 19 29 11 13 39 12 19 47 16 22 48 23 29 62 12 14 37 16 38 15 40 41 42 43 44 17 45 46 18 20 21 26 23 25 49 24 50 27 53 54 51 52 25 28 55 56 57 58 59 60 61 63 64 65 30 31 32 33 66 34 67 35 36 35 68 69 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 2 1 1 1 1 2 1 2 1 1 1 1 1 1 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 7 12 14 37 3 1 12 8 11 16 38 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 9.6602 10.6603 11.6603 8.9282 8.9282 8.0622 6.3301 7.1962 8.0622 8.9282 6.3301 7.1962 5.4641 5.4641 5.4641 8.0622 4.5981 3.732 8.0622 4.5981 2.866 8.9282 8.0622 2.866 3.732 3.732 8.9282 2 8.9282 9.7942 9.7942 10.6603 10.6603 11.5263 11.5263 10.6603 6.8671 6.6592 6.8671 5.252 4.8535 5.7741 4.9272 5.1541 5.6762 6.0747 6.6592 7.5252 5.135 2.3291 7.8501 7.4516 9.5388 9.1403 3.732 4.352 3.732 3.112 8.3082 8.9282 9.5482 9.4651 1.69 1.4631 2.31 9.2573 10.6603 12.0632 12.0632 5.5 6.5 5.5 -1.5 -0.5 3 -3 -0.5 -3 1.5 -2 -1.5 -3.5 -1.5 -4.5 -2 -5 -4.5 0 -6 -5 -3.5 1 -6 -6.5 -3.5 -4.5 -6.5 2.5 3 4 2.5 4.5 3 4 5.5 -2.31 -1.19 -3.31 -2.9174 -3.6077 -0.9631 -1.19 -2.0369 -5.0826 -4.3923 -0.19 -3.31 -6.31 -4.69 1.5826 0.8923 -3.6077 -2.9174 -7.12 -3.5 -2.88 -3.5 -4.5 -5.12 -4.5 1.19 -5.9631 -6.81 -7.0369 4.31 1.88 2.69 4.31 3 3 8 8 8 8 8 8 8 8 8 8 8 8 11 12 17 17 18 20 21 24 30 30 31 32 33 34 14 16 18 20 21 25 24 25 31 32 33 34 35 35 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 734 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB180000000000000000000000000000000000000306000000000000000014000001F00100000000C28C19814320082C000008802215210008200002400000888818804C808603A80D5319421086096008889871888C08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[[2-[2-(2,4-dimethylphenyl)ethylamino]-1-(ethylcarbamoyl)propyl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[[3-[2-(2,4-dimethylphenyl)ethylamino]-1-(ethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[2-[[3-[2-(2,4-dimethylphenyl)ethylamino]-1-(ethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[[3-[2-(2,4-dimethylphenyl)ethylamino]-1-(ethylamino)-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[[3-[2-(2,4-dimethylphenyl)ethylamino]-1-(ethylamino)-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-3-(trifluoromethyl)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[[2-[2-(2,4-dimethylphenyl)ethylamino]-1-(ethylcarbamoyl)propyl]amino]-2-keto-ethyl]-3-(trifluoromethyl)benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H33F3N4O3/c1-5-30-25(36)23(18(4)31-12-11-19-10-9-16(2)13-17(19)3)33-22(34)15-32-24(35)20-7-6-8-21(14-20)26(27,28)29/h6-10,13-14,18,23,31H,5,11-12,15H2,1-4H3,(H,30,36)(H,32,35)(H,33,34) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NKQSAFINQRVFPM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.25047541 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H33F3N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC(=O)C(C(C)NCCC1=C(C=C(C=C1)C)C)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC(=O)C(C(C)NCCC1=C(C=C(C=C1)C)C)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 99.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.25047541 36 2 0 2 0 0 0 0 1 -1