10210377 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 9 9 9 9 9 9 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 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 8 -1 10 1 1 2 3 4 5 6 7 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 21 22 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 36 37 37 37 38 38 39 40 40 40 41 41 41 15 50 10 23 13 14 17 17 22 20 23 28 15 42 43 16 44 45 16 46 47 48 18 19 49 20 24 22 23 25 26 27 51 29 32 30 31 52 53 54 55 56 57 58 59 60 36 37 33 61 34 62 38 63 35 41 35 40 64 39 65 66 67 68 39 69 70 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 10 8 13 14 17 3 1 15 7 13 16 46 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 2.366 2 3.366 4.5981 3.5981 5.5981 13.7476 10.7831 7.1962 11.5263 9.7942 8.0622 12.0263 12.1954 13.0044 13.109 10.6603 10.6603 9.7942 8.9282 6.3301 8.9282 7.1962 9.7942 5.4641 5.8301 6.8301 8.0622 10.6603 5.4641 4.5981 8.9282 4.5981 3.732 3.732 10.6603 11.5263 8.9282 9.7942 2.866 4.5981 12.2179 11.4599 11.6938 12.5054 12.844 13.3005 13.7154 11.1972 14.3372 8.3913 5.2932 5.5201 6.3671 7.3671 7.1401 6.2932 8.6822 8.0622 7.4422 6.001 4.5981 8.3913 3.1951 11.1972 11.2163 12.0632 11.8363 8.3913 9.7942 0.2376 -1.1284 -1.4944 3.3716 2.3716 2.3716 -1.3012 -3.2976 -2.1284 -2.6284 -2.6284 -0.6284 -1.7624 -3.3716 -1.9703 -2.9648 -2.1284 -1.1284 -0.6284 -1.1284 -0.6284 -2.1284 -1.1284 0.3716 -0.1284 -1.4944 0.2376 0.3716 0.8716 0.8716 -0.6284 0.8716 1.3716 -0.1284 0.8716 1.8716 0.3716 1.8716 2.3716 -0.6284 2.3716 -1.1728 -1.5102 -3.736 -3.9085 -1.3714 -3.5545 -2.8359 -0.8184 -1.4928 -2.4384 -1.1844 -2.0314 -1.8044 -0.0724 0.7745 0.5476 0.3716 0.9916 0.3716 1.1816 -1.2484 0.5616 1.1816 2.1816 -0.1654 0.0616 0.9085 2.1816 2.9916 3 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 11 11 15 17 18 19 20 24 24 25 25 29 30 31 32 33 34 36 38 8 17 22 7 18 19 20 22 29 32 30 31 36 33 34 38 35 35 39 39 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 909 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B31C00000000000000000000000000001600000003C608000000000000001D000001F00040800000E1CE19A163FF093181200A8023777740082802931122029D82138749A8A7072C09D919460086A8602D8C8271888C08F80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(3-hydroxy-1-oxido-pyrrolidin-1-ium-1-yl)-4-(o-tolyl)-3-pyridyl]-N,2-dimethyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(3-hydroxy-1-oxido-1-pyrrolidin-1-iumyl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,5-bis(trifluoromethyl)phenyl]-<I>N</I>-[6-(3-hydroxy-1-oxidopyrrolidin-1-ium-1-yl)-4-(2-methylphenyl)pyridin-3-yl]-<I>N</I>,2-dimethylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(3-hydroxy-1-oxidopyrrolidin-1-ium-1-yl)-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(1-oxidanidyl-3-oxidanyl-pyrrolidin-1-ium-1-yl)pyridin-3-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(3-hydroxy-1-oxido-pyrrolidin-1-ium-1-yl)-4-(o-tolyl)-3-pyridyl]-N,2-dimethyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H29F6N3O3/c1-17-7-5-6-8-22(17)23-14-25(38(41)10-9-21(39)16-38)36-15-24(23)37(4)26(40)27(2,3)18-11-19(28(30,31)32)13-20(12-18)29(33,34)35/h5-8,11-15,21,39H,9-10,16H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 STEMUHCMFCWMHF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 581.21131077 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H29F6N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 581.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)[N+]4(CCC(C4)O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)[N+]4(CCC(C4)O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 581.21131077 41 2 0 2 0 0 0 0 1 -1