70671250 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 9 9 9 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 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 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 22 24 24 25 25 26 26 27 27 28 28 29 30 30 30 23 13 15 23 24 49 8 9 11 31 10 32 33 12 13 14 34 35 36 37 38 16 39 40 41 42 43 16 17 44 18 19 21 45 22 46 21 22 23 47 48 25 27 26 50 28 30 29 51 29 52 53 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 7 8 9 11 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 11.6603 10.6603 9.6602 9.7942 5.4641 8.9282 2.866 2.866 3.732 2 2 3.732 4.5981 2 5.4641 4.5981 6.3301 6.3301 7.1962 8.0622 7.1962 8.0622 8.9282 9.7942 9.7942 10.6603 10.6603 11.5263 11.5263 10.6603 2.866 3.0781 3.4766 1.788 1.3894 2.31 1.4631 1.69 3.1951 4.5981 1.38 2 2.62 4.5981 5.7932 7.1962 7.1962 8.5991 8.3913 9.2573 10.6603 12.0632 12.0632 4.5 5.5 4.5 -0 -2.5 1.5 -3 -4 -2.5 -4.5 -2.5 -1.5 -3 -5.5 -1.5 -1 -1 -0 -1.5 -0 0.5 -1 0.5 2 3 3.5 1.5 3 2 4.5 -2.38 -4.5826 -3.8923 -3.9174 -4.6077 -1.9631 -2.19 -3.0369 -1.19 -3.62 -5.5 -6.12 -5.5 -0.38 0.31 -2.12 1.12 -1.31 1.81 3.31 0.88 3.31 1.69 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 9 9 12 15 17 17 18 19 20 20 24 24 25 26 27 28 13 15 11 12 13 16 16 18 19 21 22 21 22 25 27 26 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 545 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B21800000000000000000000000000000000000003C608000000000000001D000001F00100000000D08C19E143EC092C81000A8033577540082802035022008D8213864D80820F2C09591842108609400C8C9871888C08EC0000040000000008000008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[5-(1-methylbutyl)-2-pyridyl]-N-[3-(trifluoromethyl)phenyl]benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(5-pentan-2-yl-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(5-pentan-2-ylpyridin-2-yl)-<I>N</I>-[3-(trifluoromethyl)phenyl]benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(5-pentan-2-ylpyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(5-pentan-2-ylpyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[5-(1-methylbutyl)-2-pyridyl]-N-[3-(trifluoromethyl)phenyl]benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H23F3N2O/c1-3-5-16(2)19-12-13-22(28-15-19)17-8-10-18(11-9-17)23(30)29-21-7-4-6-20(14-21)24(25,26)27/h4,6-16H,3,5H2,1-2H3,(H,29,30) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MTHDQKZFKIUGBG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.17624785 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H23F3N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C)C1=CN=C(C=C1)C2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C)C1=CN=C(C=C1)C2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.17624785 30 1 0 1 0 0 0 0 1 -1