70154645 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 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 12 12 13 13 14 14 15 15 16 16 16 17 18 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 27 27 28 28 29 30 31 32 32 33 33 34 34 35 10 11 19 7 10 11 19 24 48 31 34 12 13 10 14 36 37 11 15 38 39 17 40 18 41 20 22 21 23 17 18 19 42 43 25 44 26 45 27 46 28 47 31 49 50 29 51 30 52 29 53 30 54 55 56 32 33 57 35 58 35 59 60 2 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 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 7.1962 3.732 6.3301 5.4641 4.5981 3.732 5.4641 6.3301 4.5981 6.3301 4.5981 4.5981 6.3301 7.1962 3.732 5.4641 4.5981 6.3301 5.4641 8.0622 3.732 7.1962 2.866 4.5981 8.9282 2.866 8.0622 2 8.9282 2 3.732 2.866 2 2.866 2 6.1181 5.7196 5.2087 4.8101 4.0611 6.8671 4.0611 6.8671 8.0622 4.269 6.6592 2.866 4.0611 4.8101 5.2087 9.4651 2.866 8.0622 1.4631 9.4651 1.4631 2.866 1.4631 2.866 1.4631 2 2 -2.5 2 -2.5 -5 1 3.5 3.5 2.5 2.5 0.5 0.5 4 4 -1 -0.5 -0.5 -2 3.5 5 5 3.5 -3.5 4 5.5 5.5 4 5 5 -4 -3.5 -4 -5.5 -5 4.0826 3.3923 3.3923 4.0826 0.81 0.81 -0.81 -0.81 2.88 5.31 5.31 2.88 -2.19 -4.0826 -3.3923 3.69 6.12 6.12 3.69 5.31 5.31 -2.88 -3.69 -6.12 -5.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 12 13 14 14 15 15 16 16 20 21 22 23 25 26 27 28 31 32 33 34 31 34 12 13 17 18 20 22 21 23 17 18 25 26 27 28 29 30 29 30 32 33 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 659 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C60C100000000000001D400001E00100000000C08C19E043CC093C81000A8033577540082802035022008D8A13864D80860F2C09591942108608620C8C9871889809E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[bis(2-phenylacetyl)amino]-N-(2-pyridylmethyl)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[bis(1-oxo-2-phenylethyl)amino]-N-(2-pyridinylmethyl)benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[bis(2-phenylacetyl)amino]-<I>N</I>-(pyridin-2-ylmethyl)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[bis(2-phenylacetyl)amino]-N-(pyridin-2-ylmethyl)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[bis(2-phenylethanoyl)amino]-N-(pyridin-2-ylmethyl)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[bis(2-phenylacetyl)amino]-N-(2-pyridylmethyl)benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C29H25N3O3/c33-27(19-22-9-3-1-4-10-22)32(28(34)20-23-11-5-2-6-12-23)26-16-14-24(15-17-26)29(35)31-21-25-13-7-8-18-30-25/h1-18H,19-21H2,(H,31,35) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XUADAYAUQVASOU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.18959167 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H25N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CC(=O)N(C2=CC=C(C=C2)C(=O)NCC3=CC=CC=N3)C(=O)CC4=CC=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CC(=O)N(C2=CC=C(C=C2)C(=O)NCC3=CC=CC=N3)C(=O)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 79.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.18959167 35 0 0 0 0 0 0 0 1 -1