53313379 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 9 9 9 8 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 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 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 17 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 26 26 27 28 28 29 30 30 30 31 31 31 31 18 27 30 32 59 32 12 13 14 15 18 43 11 12 33 34 13 35 36 37 38 39 40 15 16 19 22 41 18 20 21 42 23 44 24 45 46 25 26 23 47 48 49 50 51 27 52 28 53 29 29 54 55 56 57 58 32 1 1 1 2 1 1 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 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 17 18 20 21 42 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 4.5732 3.2072 3.5732 5.5484 8.1464 5.8053 4.9392 2.0843 3.8163 0.5016 1.0016 1.1707 1.9797 2.9503 3.8163 2.9503 4.6823 4.6823 4.6823 3.8163 5.5484 3.8163 4.6823 3.8163 6.4144 5.5484 7.2804 6.4144 7.2804 9.0125 4.0732 4.9392 0 0.0867 1.1932 0.4352 0.6691 1.4807 2.5997 2.0446 2.4134 5.2193 3.2794 5.2193 3.2057 3.6043 3.8163 5.2193 4.4363 3.8163 3.1963 6.4144 5.0114 6.4144 7.8174 9.3225 9.5494 8.7025 6.3422 0 0.366 1.732 7.986 9.486 0.866 2.366 6.986 7.986 7.3224 8.1885 6.5793 7.9806 6.486 6.986 5.486 9.486 8.486 6.486 9.986 9.986 4.986 5.486 10.986 9.486 10.986 9.986 11.486 10.986 9.986 0.866 1.366 7.6869 6.8617 8.7781 8.4406 6.2149 6.0424 7.9806 8.5971 5.176 9.176 8.296 6.796 10.0937 9.4034 4.366 5.176 10.986 11.606 10.986 8.866 11.296 12.106 11.296 9.4491 10.296 10.523 1.176 8 8 8 8 3 8 8 8 8 8 8 8 8 14 14 15 16 17 19 21 21 22 25 26 27 28 15 16 19 22 20 23 25 26 23 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 506 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371E07B3980000000000000000000000000000160000000306000000000000000014000001F00100800000D0CC1981632CE83C00600880225D258008208002122000888010E7C880C6632C4B59B94302864D411C8E80798DCF2CE80000100000000200000020000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methoxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methoxyphenyl)-N-[2-(1-pyrrolidinyl)phenyl]butanamide;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methoxyphenyl)-<I>N</I>-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methoxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methoxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methoxyphenyl)-N-(2-pyrrolidinophenyl)butyramide;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H26N2O2.C2HF3O2/c1-3-18(16-9-8-10-17(15-16)25-2)21(24)22-19-11-4-5-12-20(19)23-13-6-7-14-23;3-2(4,5)1(6)7/h4-5,8-12,15,18H,3,6-7,13-14H2,1-2H3,(H,22,24);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AAIHSQHIRHCFEC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.19229183 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27F3N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=CC(=CC=C1)OC)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 CCC(C1=CC(=CC=C1)OC)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 78.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.19229183 32 1 0 1 0 0 0 0 2 -1