67409069 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 16 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 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 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 28 28 29 30 31 31 31 32 32 32 5 6 8 17 27 27 27 16 12 13 14 15 40 16 18 41 28 31 32 14 16 33 15 34 35 36 37 38 39 19 20 21 42 43 22 44 23 45 25 26 24 46 24 47 27 29 48 30 49 29 30 50 51 52 53 54 55 56 57 2 2 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 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 12 8 16 14 33 2 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 9.7942 9.7942 10.7942 8.7942 10.7942 8.7942 8.0622 9.7942 9.7942 7.1962 2.866 8.9282 10.6603 8.9282 10.6603 8.0622 9.7942 6.3301 10.6603 8.9282 5.4641 10.6603 8.9282 9.7942 4.5981 5.4641 9.7942 3.732 3.732 4.5981 2 2.866 8.9282 10.8723 11.2708 8.7162 8.3176 11.2708 10.8723 9.7942 7.1962 5.9316 6.7287 11.1972 8.3913 11.1972 8.3913 4.5981 6.001 3.1951 4.5981 1.69 1.4631 2.31 3.486 2.866 2.246 0.5 -4.5 -3.5 -3.5 0.5 0.5 0.5 1.5 3.5 2 3.5 2 2 3 3 1.5 -0.5 1.5 -1 -1 2 -2 -2 -2.5 1.5 3 -3.5 3 2 3.5 3 4.5 1.38 1.4174 2.1077 3.5826 2.8923 2.8923 3.5826 4.12 2.62 1.025 1.025 -0.69 -0.69 -2.31 -2.31 0.88 3.31 1.69 4.12 3.5369 2.69 2.4631 4.5 5.12 4.5 5 8 8 8 8 8 8 8 8 8 8 8 8 12 17 17 19 20 21 21 22 23 25 26 28 28 16 19 20 22 23 25 26 24 24 29 30 29 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 726 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1804000000000000000000000000000000000003C6080000000000000014000001F04104000000C28C1D81432C183C00002880225525070C2001021020008889988648808602AC0D1B1942008609600C8C8071080000E18000000000000003000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-piperazine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-2-piperazinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-<I>N</I>-[[4-(dimethylamino)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-piperazine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[4-(dimethylamino)benzyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-piperazine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H25F3N4O3S/c1-27(2)17-7-3-15(4-8-17)13-26-20(29)19-14-25-11-12-28(19)32(30,31)18-9-5-16(6-10-18)21(22,23)24/h3-10,19,25H,11-14H2,1-2H3,(H,26,29)/t19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JQZJWFNNVZPSKI-LJQANCHMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.15994633 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H25F3N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=C(C=C1)CNC(=O)C2CNCCN2S(=O)(=O)C3=CC=C(C=C3)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=C(C=C1)CNC(=O)[C@H]2CNCCN2S(=O)(=O)C3=CC=C(C=C3)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.15994633 32 1 1 0 0 0 0 0 1 -1