56851586 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 9 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 25 25 26 27 27 28 28 29 29 30 26 24 25 31 6 9 11 31 57 58 7 10 32 8 33 34 9 35 36 37 38 12 13 14 39 40 15 41 16 42 18 19 17 20 17 21 43 22 44 23 45 46 47 48 49 50 51 24 52 24 53 26 27 28 29 54 30 55 30 56 31 1 1 1 2 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 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 6 4 10 7 32 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 2 3.732 4.5981 7.1962 2.866 8.0052 7.6962 6.6962 6.3871 8.9562 7.1962 9.6994 9.1641 6.3301 10.6504 10.1152 10.8583 5.4641 6.3301 11.3936 10.3231 4.5981 5.4641 4.5981 3.732 2.866 4.5981 2.866 4.5981 3.732 3.732 8.4436 7.6313 8.3026 6.0897 6.761 6.0771 5.8207 7.8067 7.4082 9.5705 8.7034 11.448 5.4641 6.8671 10.9787 11.8543 11.8084 10.9296 10.452 9.7166 4.0611 5.4641 5.135 2.3291 5.135 2.866 2.3291 0.7094 -0.2906 4.2094 -3.2906 4.2094 -3.8784 -4.8294 -4.8294 -3.8784 -3.5694 -2.2906 -4.2385 -2.5912 -1.7906 -3.9295 -2.2822 -2.9513 -2.2906 -0.7906 -4.5986 -1.304 -1.7906 -0.2906 -0.7906 0.7094 1.2094 1.2094 2.2094 2.2094 2.7094 3.7094 -4.3168 -5.446 -4.9583 -4.9583 -5.446 -3.3414 -4.1305 -2.3982 -1.708 -4.8449 -2.1763 -2.7597 -2.9106 -0.4806 -5.0593 -5.0134 -4.1378 -1.4329 -0.6976 -1.1751 -2.1006 0.3294 0.8994 2.5194 2.5194 4.8294 3.8994 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 10 10 12 13 14 14 15 16 18 19 22 23 25 25 26 27 28 29 10 12 13 15 16 18 19 17 17 22 23 24 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 584 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31000000000000000000000000000001600000003060C0000000000000015000001F00100000000C2CC1980C3206834004008802215210008208002420000888010E0CC80C263284B51B863928E4C01188A98798DCC2CE20000200000000004000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[[(2R)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluoro-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[[(2R)-2-(3,5-dimethylphenyl)-1-pyrrolidinyl]methyl]phenoxy]-3-fluorobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[[(2<I>R</I>)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[[(2R)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[[(2R)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluoranyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[[(2R)-2-(3,5-dimethylphenyl)pyrrolidino]methyl]phenoxy]-3-fluoro-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZHPMYDSXGRRERG-XMMPIXPASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.20565627 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H27FN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC(=C1)C2CCCN2CC3=CC=C(C=C3)OC4=C(C=C(C=C4)C(=O)N)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC(=C1)[C@H]2CCCN2CC3=CC=C(C=C3)OC4=C(C=C(C=C4)C(=O)N)F)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.20565627 31 1 1 0 0 0 0 0 1 -1