60554844 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 8 8 8 7 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 13 13 13 14 14 15 15 17 18 19 19 20 20 21 21 21 22 23 24 24 25 25 27 27 28 12 16 26 9 16 32 11 12 35 18 27 26 45 46 10 12 14 10 15 29 18 30 31 16 19 20 17 33 17 34 36 24 22 37 23 38 22 23 26 39 40 25 41 28 42 28 43 44 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 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 2.866 7.1962 5.4641 5.4641 3.732 2 7.1962 4.5981 5.4641 4.5981 2.866 3.732 6.3301 5.4641 6.3301 6.3301 6.3301 2.866 7.1962 5.4641 6.3301 7.1962 5.4641 3.732 3.732 6.3301 2 2.866 4.0611 2.654 2.2554 4.9272 5.4641 6.8671 4.269 6.8671 7.7331 4.9272 7.7331 4.9272 4.269 4.269 1.4631 2.866 7.1962 7.7331 -1.56 0.94 5.94 0.94 -3.06 -5.06 5.94 -1.56 -0.06 -0.56 -3.56 -2.06 2.44 -2.06 -0.56 1.44 -1.56 -4.56 2.94 2.94 4.44 3.94 3.94 -5.06 -6.06 5.44 -6.06 -6.56 -0.25 -2.9774 -3.6677 1.25 -2.68 -0.25 -3.37 -1.87 2.63 2.63 4.25 4.25 -4.75 -6.37 -6.37 -7.18 6.56 5.63 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 9 9 13 13 14 15 18 19 20 21 21 24 25 27 18 27 10 14 10 15 19 20 17 17 24 22 23 22 23 25 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 560 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C608000000000000001D000001E00100000000C08C19E043CC092C81000A8033577540082802035022008D8A13864D80860F2C09591942108609600C8C9871C88008E40000040000000008000008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-[3-(2-pyridylmethylcarbamoyl)phenyl]terephthalamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-[3-[oxo-(2-pyridinylmethylamino)methyl]phenyl]benzene-1,4-dicarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-<I>N</I>-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-[3-(2-pyridylmethylcarbamoyl)phenyl]terephthalamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H18N4O3/c22-19(26)14-7-9-15(10-8-14)21(28)25-17-6-3-4-16(12-17)20(27)24-13-18-5-1-2-11-23-18/h1-12H,13H2,(H2,22,26)(H,24,27)(H,25,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WXKMOQXAJDGNPA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.13789045 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H18N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=NC(=C1)CNC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)C(=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=NC(=C1)CNC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.13789045 28 0 0 0 0 0 0 0 1 -1