53347903 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 16 16 9 9 9 9 9 9 8 8 8 8 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 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 2 2 3 4 5 6 7 8 11 12 12 13 13 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 24 24 25 25 26 26 27 27 30 30 31 32 32 33 34 34 35 35 36 36 37 37 38 38 40 40 40 41 9 10 15 24 28 33 29 29 29 41 41 41 23 39 40 42 65 42 18 20 23 28 52 28 32 19 23 43 21 44 45 22 46 47 22 48 49 50 51 25 26 27 29 30 53 31 54 31 55 56 33 34 57 35 36 37 58 38 59 39 60 39 61 62 63 64 42 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 18 15 23 19 43 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 58 59 60 61 62 63 64 65 3.1777 6.5329 0 0.8111 1.1585 4.8824 5.2484 6.2484 4.1174 2.238 4.8053 12.0282 7.4805 6.6145 3.5197 6.1321 7.7724 4.5045 4.8465 2.8769 4.2037 3.2189 5.1473 2.8356 1.9696 3.7017 1.9696 6.7749 0.9848 3.7017 2.8356 8.147 7.381 9.1173 9.812 9.393 10.7823 10.3633 11.0579 12.3039 5.7484 6.6145 4.2924 5.3834 5.245 2.34 2.4784 4.7407 3.9917 3.2189 2.6083 6.3441 4.2386 1.4327 4.2386 2.8356 7.4242 9.6411 8.9623 11.213 10.5342 11.7079 12.4748 12.8998 8.0174 3.6275 2.4121 2.5351 1.3767 3.3462 9.3952 10.7612 9.0291 3.2854 3.9695 3.0351 1.5572 9.8952 11.3952 4.5672 4.1484 3.4521 4.7408 5.6805 5.3332 6.4465 6.2729 3.9748 2.6878 2.1878 2.1878 1.1878 3.3824 2.3614 1.1878 0.6878 2.5249 1.8821 2.283 3.0024 1.3218 2.7604 1.0798 1.7992 0.596 9.8952 10.3952 4.1582 5.3705 6.1554 5.6432 4.8582 6.7565 7.0292 6.8929 6.3806 4.731 2.4978 0.8778 0.8778 0.0678 1.2636 3.5983 0.8758 3.2064 0.4838 0.4251 0 0.7669 10.2052 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 17 17 18 24 24 25 26 27 30 32 34 34 35 36 37 38 28 33 28 32 23 25 26 27 30 31 31 33 35 36 37 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 914 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 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 00000371E07B39C06000000000000000000000000001600000003C608000000000000001D000001F04104800000C2CC5DE16B39F92C8160AAC0325F27C70C2F8B9612A3909883DBE2C988C66B2A4B93B9430286CD11388A82798D8830E20000000000400004000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonyl-piperidine-2-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[4-(4-methoxyphenyl)-2-thiazolyl]-1-[2-(trifluoromethyl)phenyl]sulfonyl-2-piperidinecarboxamide;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-<I>N</I>-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonyl-piperidine-2-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-[2-(trifluoromethyl)phenyl]sulfonyl-pipecolinamide;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22F3N3O4S2.C2HF3O2/c1-33-16-11-9-15(10-12-16)18-14-34-22(27-18)28-21(30)19-7-4-5-13-29(19)35(31,32)20-8-3-2-6-17(20)23(24,25)26;3-2(4,5)1(6)7/h2-3,6,8-12,14,19H,4-5,7,13H2,1H3,(H,27,28,30);(H,6,7)/t19-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JGJVAGQWJQRJIW-FSRHSHDFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 639.09324678 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H23F6N3O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 639.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=CC=C4C(F)(F)F.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@H]3CCCCN3S(=O)(=O)C4=CC=CC=C4C(F)(F)F.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 163 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 639.09324678 42 1 1 0 0 0 0 0 2 -1