68965007 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 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 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 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 27 27 28 29 29 30 30 31 31 32 10 6 10 37 9 16 38 25 31 6 7 8 33 34 35 12 14 13 15 10 11 36 17 18 19 39 20 40 21 41 22 42 25 43 44 26 45 27 46 23 47 24 48 23 49 24 50 51 52 29 28 53 28 54 55 30 56 32 57 32 58 59 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 9 3 10 11 36 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 7.1962 6.3301 4.5981 2.866 7.1962 7.1962 8.0622 6.3301 5.4641 6.3301 5.4641 8.9282 6.3301 8.0622 5.4641 4.5981 4.5981 6.3301 9.7942 5.4641 8.9282 4.5981 9.7942 4.5981 3.732 4.5981 6.3301 5.4641 3.732 2.866 2 2 6.6592 7.4082 7.8067 5.4641 5.7932 4.0611 8.9282 6.8671 7.5252 5.4641 5.2087 4.8101 4.0611 6.8671 10.3312 5.4641 8.9282 4.0611 10.3312 4.0611 4.0611 6.8671 5.4641 4.269 2.866 1.4631 1.4631 -1 0.5 -0.5 0.5 2 1 2.5 2.5 -1 -0.5 -2 2 3.5 3.5 2 0.5 -2.5 -2.5 2.5 4 4 2.5 3.5 3.5 1 -3.5 -3.5 -4 2 2.5 1 2 1.69 0.4174 1.1077 -0.38 0.81 -0.81 1.38 3.81 3.81 1.38 0.3923 1.0826 -2.19 -2.19 2.19 4.62 4.62 2.19 3.81 3.81 -3.81 -3.81 -4.62 2.31 3.12 0.69 2.31 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 8 8 9 11 11 12 13 14 15 17 18 19 20 21 22 25 26 27 29 30 31 25 31 12 14 13 15 10 17 18 19 20 21 22 26 27 23 24 23 24 29 28 28 30 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 517 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000000000000000000000000000000000000003C60C100000000000001D400001E00100000000D28C19E043C8092C81000A8033577540082802031022008D8A1B864980860F2C095B1942008609600C8C8071888C08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,2-diphenylethyl)-2-phenyl-2-(2-pyridylmethylamino)acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,2-diphenylethyl)-2-phenyl-2-(2-pyridinylmethylamino)acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(2,2-diphenylethyl)-2-phenyl-2-(pyridin-2-ylmethylamino)acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,2-diphenylethyl)-2-phenyl-2-(pyridin-2-ylmethylamino)acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,2-diphenylethyl)-2-phenyl-2-(pyridin-2-ylmethylamino)ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,2-diphenylethyl)-2-phenyl-2-(2-pyridylmethylamino)acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H27N3O/c32-28(27(24-16-8-3-9-17-24)30-20-25-18-10-11-19-29-25)31-21-26(22-12-4-1-5-13-22)23-14-6-2-7-15-23/h1-19,26-27,30H,20-21H2,(H,31,32) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OAOXYNWTODPFKN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.215412493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H27N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(CNC(=O)C(C2=CC=CC=C2)NCC3=CC=CC=N3)C4=CC=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(CNC(=O)C(C2=CC=CC=C2)NCC3=CC=CC=N3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 54 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.215412493 32 1 0 1 0 0 0 0 1 -1