69039833 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 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 25 25 25 26 27 27 27 28 28 29 30 30 30 20 12 6 7 9 12 27 42 24 29 11 12 31 8 32 33 10 34 35 13 15 14 36 37 16 17 18 38 21 24 19 39 22 40 23 41 20 25 20 43 28 44 26 45 26 46 47 48 49 50 51 52 53 54 29 55 30 56 57 58 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 3 11 12 31 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 8.0622 9.7942 8.0622 10.6603 2.866 8.9282 7.1962 6.3301 8.0622 5.4641 8.9282 9.7942 7.1962 4.5981 8.9282 8.0622 9.7942 7.1962 8.9282 8.0622 4.5981 8.0622 9.7942 3.732 6.3301 8.9282 11.5263 3.732 2.866 2 8.9282 7.5947 6.7976 5.9316 6.7287 5.8626 5.0656 6.6592 9.4651 7.5252 10.3312 10.6603 9.4651 5.135 7.5252 10.3312 3.732 6.0201 5.7932 6.6401 8.9282 11.2163 12.0632 11.8363 3.732 1.69 1.4631 2.31 -3.75 -0.75 0.25 0.75 0.25 0.75 0.75 0.25 -0.75 0.75 1.75 0.25 -1.25 0.25 -1.25 2.25 2.25 -2.25 -2.25 -2.75 -0.75 3.25 3.25 0.75 -2.75 3.75 0.25 -1.25 -0.75 -1.25 0.13 1.225 1.225 -0.2249 -0.2249 1.225 1.225 -0.94 -0.94 1.94 1.94 1.37 -2.56 -1.06 3.56 3.56 1.37 -2.2131 -3.06 -3.2869 4.37 -0.2869 -0.06 0.7869 -1.87 -0.7131 -1.56 -1.7869 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 9 9 11 11 13 14 14 15 16 17 18 19 21 22 23 28 24 29 12 13 15 16 17 18 21 24 19 22 23 20 20 28 26 26 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 525 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B21000000000000000000000000000000000000003C608000000000000001D000001F00100000000C28C19E0C3EC093C81000A8033577540082802031022008D8A1B864980860F2C095B1942008609200C8C8071888808E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-fluoro-3-methyl-N-[3-(6-methyl-3-pyridyl)propyl]anilino]-N-methyl-2-phenyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-fluoro-3-methyl-N-[3-(6-methyl-3-pyridinyl)propyl]anilino]-N-methyl-2-phenylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-fluoro-3-methyl-<I>N</I>-[3-(6-methylpyridin-3-yl)propyl]anilino]-<I>N</I>-methyl-2-phenylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-fluoro-3-methyl-N-[3-(6-methylpyridin-3-yl)propyl]anilino]-N-methyl-2-phenylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-fluoranyl-3-methyl-phenyl)-[3-(6-methylpyridin-3-yl)propyl]amino]-N-methyl-2-phenyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-fluoro-3-methyl-N-[3-(6-methyl-3-pyridyl)propyl]anilino]-N-methyl-2-phenyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H28FN3O/c1-18-16-22(13-14-23(18)26)29(15-7-8-20-12-11-19(2)28-17-20)24(25(30)27-3)21-9-5-4-6-10-21/h4-6,9-14,16-17,24H,7-8,15H2,1-3H3,(H,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XPKLRHZSBFAABR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.22164069 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H28FN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC=C(C=C1)CCCN(C2=CC(=C(C=C2)F)C)C(C3=CC=CC=C3)C(=O)NC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC=C(C=C1)CCCN(C2=CC(=C(C=C2)F)C)C(C3=CC=CC=C3)C(=O)NC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 45.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.22164069 30 1 0 1 0 0 0 0 1 -1