52914880 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 9 9 9 8 8 8 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 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 17 18 18 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 28 28 28 28 19 29 52 29 11 12 13 14 19 39 10 11 30 31 12 32 33 34 35 36 37 14 15 16 18 38 20 40 19 21 22 41 20 42 43 23 24 44 45 46 25 47 26 48 27 49 27 50 51 29 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 17 19 21 22 41 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 2.7072 2.3412 3.7072 5.5484 4.9392 4.0732 2.0843 3.8163 0.5016 1.0016 1.1707 1.9797 2.9503 3.8163 2.9503 4.6823 4.6823 3.8163 4.6823 4.6823 5.5484 3.8163 5.5484 6.4144 6.4144 7.2804 7.2804 3.2072 4.0732 0 0.0867 1.1932 0.4352 0.6691 1.4807 2.5997 2.0446 2.4134 3.2794 5.2193 4.6823 3.8163 5.2193 4.1263 3.2794 3.5063 5.0114 6.4144 6.4144 7.8174 7.8174 5.4762 1.732 0.366 0 7.986 0.866 2.366 6.986 7.986 7.3224 8.1885 6.5793 7.9806 6.486 6.986 5.486 6.486 9.486 4.986 8.486 5.486 9.986 9.986 10.986 9.486 11.486 9.986 10.986 0.866 1.366 7.6869 6.8617 8.7781 8.4406 6.2149 6.0424 7.9806 8.5971 5.176 8.296 6.796 10.106 4.366 5.176 10.523 10.296 9.4491 11.296 8.866 12.106 9.676 11.296 1.176 8 8 8 8 8 3 8 8 8 8 8 8 8 13 13 14 15 16 17 18 21 21 23 24 25 26 14 15 16 18 20 22 20 23 24 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 442 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3180000000000000000000000000000160000000306000000000000000014000001F00100800000D08C1981432C883C00200880225D25800820000210200088801087488086032C09591942008609400C8C8071888C08E80000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-N-(2-pyrrolidin-1-ylphenyl)propanamide;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-N-[2-(1-pyrrolidinyl)phenyl]propanamide;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-<I>N</I>-(2-pyrrolidin-1-ylphenyl)propanamide;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-N-(2-pyrrolidin-1-ylphenyl)propanamide;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-N-(2-pyrrolidin-1-ylphenyl)propanamide;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-N-(2-pyrrolidinophenyl)propionamide;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H22N2O.C2HF3O2/c1-15(16-9-3-2-4-10-16)19(22)20-17-11-5-6-12-18(17)21-13-7-8-14-21;3-2(4,5)1(6)7/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,20,22);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VBMIGIZANGETMC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.16607709 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H23F3N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)C(=O)NC2=CC=CC=C2N3CCCC3.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)C(=O)NC2=CC=CC=C2N3CCCC3.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.16607709 29 1 0 1 0 0 0 0 2 -1