69376697 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 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 17 18 18 20 20 21 21 22 24 25 25 26 26 27 27 28 23 23 23 12 19 12 18 34 22 24 19 41 42 10 11 12 29 13 14 19 30 31 16 32 17 33 16 17 23 35 36 20 24 21 37 22 25 26 38 27 39 28 40 28 43 44 1 1 1 2 2 1 1 1 1 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 2 2 1 1 1 1 1 2 1 1 9 10 11 12 29 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 12.0942 12.4603 11.0942 7.2641 9.8622 6.3981 4.666 8.9962 8.1301 8.9962 8.1301 7.2641 9.8622 8.9962 10.7282 10.7282 9.8622 5.5321 8.9962 4.666 3.8 3.8 11.5942 5.5321 2.9061 2.9061 2 2 7.5932 7.9181 7.5196 9.8622 8.4592 6.3981 11.2651 9.8622 4.666 6.069 2.9132 2.9132 9.5331 8.4592 1.4643 1.4643 -1.106 -2.472 -2.838 -1.472 1.028 0.028 -1.972 2.528 0.028 -0.472 1.028 -0.472 0.028 -1.472 -1.472 -0.472 -1.972 -0.472 1.528 0.028 -0.472 -1.472 -1.972 -1.472 0.0627 -2.0066 -0.4512 -1.4928 0.338 1.6106 0.9204 0.648 -1.782 0.648 -0.162 -2.592 0.648 -1.782 0.6826 -2.6266 2.838 2.838 -0.1391 -1.8049 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 10 10 13 14 15 15 18 18 20 21 21 22 25 26 27 22 24 11 13 14 16 17 16 17 20 24 21 22 25 26 27 28 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 561 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B31800000000000000000000000000000000000003C6080000000000000B1F400001F00100000000D08C19E143CC0F2C81000A8033577540082802031122008D8213874980860F2C09591942008609400C8C8071D88C08EC0000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-quinolyl)-2-[4-(trifluoromethyl)phenyl]butanediamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-quinolinyl)-2-[4-(trifluoromethyl)phenyl]butanediamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-quinolin-3-yl-2-[4-(trifluoromethyl)phenyl]butanediamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-quinolin-3-yl-2-[4-(trifluoromethyl)phenyl]butanediamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-quinolin-3-yl-2-[4-(trifluoromethyl)phenyl]butanediamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-quinolyl)-2-[4-(trifluoromethyl)phenyl]succinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H16F3N3O2/c21-20(22,23)14-7-5-12(6-8-14)16(10-18(24)27)19(28)26-15-9-13-3-1-2-4-17(13)25-11-15/h1-9,11,16H,10H2,(H2,24,27)(H,26,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DQCNRWHWHUOBEA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.11946125 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H16F3N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C(CC(=O)N)C3=CC=C(C=C3)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C(CC(=O)N)C3=CC=C(C=C3)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 85.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.11946125 28 1 0 1 0 0 0 0 1 -1