70337016 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 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 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 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 29 20 22 10 20 21 13 22 48 14 49 50 11 12 14 30 17 18 31 15 32 33 16 34 35 15 16 36 20 37 38 39 40 41 19 42 43 19 44 45 46 47 51 52 53 23 24 25 26 54 27 55 28 56 28 57 29 1 1 1 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 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 14 8 9 20 37 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 56 57 2 3 4 5.5981 2.134 4.732 3.866 3 3.866 5.5981 4.732 3 3.866 3.866 4.732 3 6.564 5.8569 6.8228 4.732 3.866 3 3 3.866 2.134 3.866 2.134 3 3 3.3291 5.1062 5.3426 4.9441 2.788 2.3894 4.403 3.866 4.9441 5.3426 2.3894 2.788 6.4035 7.1629 6.0174 5.258 7.4217 6.9833 4.403 3 2.4631 4.176 3.3291 3.556 4.403 1.597 4.403 1.597 -5.233 -6.233 -5.233 3.267 -0.733 4.767 -0.733 3.767 2.267 5.267 1.767 1.767 0.267 3.267 0.767 0.767 5.0082 6.233 5.9741 3.767 5.267 -1.233 -2.233 -2.733 -2.733 -3.733 -3.733 -4.233 -5.233 2.577 5.6445 1.6594 2.3496 2.3496 1.6594 -0.043 3.887 0.1844 0.8747 0.8747 0.1844 4.4093 4.8477 6.8318 6.3934 5.8137 6.573 -1.043 4.387 3.457 5.804 5.577 4.7301 -2.423 -2.423 -4.043 -4.043 6 8 8 8 8 8 8 14 23 23 24 25 26 27 8 24 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 578 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3180000000000000000000000000600000000000306000000000000000010000001F00100000000D28C19814320083C000008802215210008200002400000888818804C80860328095119421086096008889871888808E40000000000000009000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxo-ethyl]cyclohexyl]-4-(trifluoromethyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-4-(trifluoromethyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[(1<I>S</I>)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-4-(trifluoromethyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-4-(trifluoromethyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(1S)-1-azanyl-2-[cyclobutyl(methyl)amino]-2-oxidanylidene-ethyl]cyclohexyl]-4-(trifluoromethyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-keto-ethyl]cyclohexyl]-4-(trifluoromethyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H28F3N3O2/c1-27(17-3-2-4-17)20(29)18(25)13-7-11-16(12-8-13)26-19(28)14-5-9-15(10-6-14)21(22,23)24/h5-6,9-10,13,16-18H,2-4,7-8,11-12,25H2,1H3,(H,26,28)/t13?,16?,18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RXIUBUKKMOXFFD-AUCFXJAVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.21336163 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H28F3N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1CCC1)C(=O)C(C2CCC(CC2)NC(=O)C3=CC=C(C=C3)C(F)(F)F)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1CCC1)C(=O)[C@H](C2CCC(CC2)NC(=O)C3=CC=C(C=C3)C(F)(F)F)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.21336163 29 1 1 0 0 0 0 0 1 -1