69993089 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 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 21 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 29 30 31 31 31 32 32 33 33 34 34 35 35 36 36 37 38 38 38 20 22 30 12 18 42 17 22 57 20 58 59 23 30 66 12 14 15 16 13 39 17 40 41 43 44 45 46 47 48 49 50 51 20 52 19 53 54 21 55 56 24 25 23 60 61 26 62 27 63 28 64 28 65 29 31 67 68 32 69 70 71 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 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 12 7 11 13 39 3 1 17 8 13 20 52 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 12.5263 11.5263 10.5263 9.7942 9.7942 8.9282 6.3301 8.0622 8.9282 9.7942 5.4641 6.3301 7.1962 4.5981 5.9641 4.9641 8.0622 5.4641 5.4641 8.9282 4.5981 8.9282 8.9282 3.732 4.5981 2.866 3.732 2.866 2 9.7942 2 10.6603 10.6603 11.5263 11.5263 12.3923 12.3923 11.5263 6.8671 6.7976 7.5947 6.8671 4.2881 4.0611 4.9081 5.4272 6.2741 6.501 5.501 4.6541 4.4272 7.5252 4.8535 5.252 6.0747 5.6762 7.5252 9.4651 8.3913 8.7162 8.3176 3.732 5.135 2.3291 3.732 10.3312 1.3894 1.788 2.62 2 1.38 10.1233 11.5263 12.9292 12.9292 3.905 4.905 3.905 -3.095 -2.095 1.405 -2.095 -2.095 -4.595 -0.095 -3.595 -3.095 -3.595 -4.095 -4.461 -2.729 -3.095 -1.595 -0.595 -3.595 -0.095 -1.595 -0.595 -0.595 0.905 -0.095 1.405 0.905 1.405 0.905 2.405 1.405 2.405 0.905 2.905 1.405 2.405 3.905 -2.785 -4.07 -4.07 -1.785 -3.5581 -4.405 -4.6319 -4.771 -4.998 -4.151 -2.419 -2.192 -3.039 -2.785 -1.4873 -2.1776 -0.7027 -0.0124 -1.785 -4.905 -4.905 -0.0124 -0.7027 -1.215 1.215 -0.405 2.025 -0.405 1.5127 0.8224 2.405 3.025 2.405 2.715 0.285 1.095 2.715 3 3 8 8 8 8 8 8 8 8 8 8 8 8 12 17 21 21 24 25 26 27 32 32 33 34 35 36 13 13 24 25 26 27 28 28 33 34 35 36 37 37 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 776 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB180000000000000000000000000000000000000306000000000000000014000001F00100000000E28C19814320082C000008802215210008200002400000888818804C808603280D5319421086096008889871C88C08F40000200000000008000040000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[[1-carbamoyl-3-[2-(4-ethylphenyl)ethylamino]-4,4-dimethyl-pentyl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[[1-amino-4-[2-(4-ethylphenyl)ethylamino]-5,5-dimethyl-1-oxohexan-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-[[1-amino-4-[2-(4-ethylphenyl)ethylamino]-5,5-dimethyl-1-oxohexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[[1-amino-4-[2-(4-ethylphenyl)ethylamino]-5,5-dimethyl-1-oxohexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[[1-azanyl-4-[2-(4-ethylphenyl)ethylamino]-5,5-dimethyl-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethyl]-3-(trifluoromethyl)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[[1-carbamoyl-3-[2-(4-ethylphenyl)ethylamino]-4,4-dimethyl-pentyl]amino]-2-keto-ethyl]-3-(trifluoromethyl)benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H37F3N4O3/c1-5-18-9-11-19(12-10-18)13-14-33-23(27(2,3)4)16-22(25(32)37)35-24(36)17-34-26(38)20-7-6-8-21(15-20)28(29,30)31/h6-12,15,22-23,33H,5,13-14,16-17H2,1-4H3,(H2,32,37)(H,34,38)(H,35,36) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UBZCHAQLLJQYED-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 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 2019.06.18 C28H37F3N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 534.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC=C(C=C1)CCNC(CC(C(=O)N)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC=C(C=C1)CCNC(CC(C(=O)N)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 113 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