70732975 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 15 16 16 17 17 18 18 20 20 21 22 22 23 24 24 25 14 14 14 13 19 9 13 27 15 19 30 21 25 12 14 26 11 13 16 15 17 18 21 20 19 28 22 29 24 31 23 32 33 23 34 35 25 36 37 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 9 6 12 14 26 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 4.166 3.8 5.166 3.8 6.3981 5.5321 4.666 7.2641 5.5321 4.666 3.8 6.3981 4.666 4.666 3.8 5.5321 2.9061 7.2641 5.5321 2.9061 6.3981 2 2 8.1301 8.1301 6.069 6.069 6.069 2.9132 4.666 7.2641 2.9132 5.8612 1.4643 1.4643 8.6671 8.6671 1.194 2.56 2.926 0.56 -2.94 0.56 -2.94 3.56 1.56 -0.94 -1.44 2.06 0.06 2.06 -2.44 -1.44 -0.9053 1.56 -2.44 -2.9747 3.06 -1.4192 -2.4608 2.06 3.06 1.25 0.25 -1.13 -0.2854 -3.56 0.94 -3.5946 3.37 -1.1071 -2.7729 1.75 3.37 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 10 10 11 11 12 12 15 16 17 18 20 22 24 15 19 21 25 14 11 16 15 17 18 21 20 19 22 24 23 23 25 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 562 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B31800000000000000000000000000000000000003C408000000000000081C000001F00100000000C28C19A143CC092C81000A8023577540082802031022008D8A13864D80820F2C0D591842008609600C8C9871C88808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxo-N-[2,2,2-trifluoro-1-(3-pyridyl)ethyl]-1H-quinoline-4-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxo-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1H-quinoline-4-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxo-<I>N</I>-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1<I>H</I>-quinoline-4-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxo-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1H-quinoline-4-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxidanylidene-N-[2,2,2-tris(fluoranyl)-1-pyridin-3-yl-ethyl]-1H-quinoline-4-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-keto-N-[2,2,2-trifluoro-1-(3-pyridyl)ethyl]-1H-quinoline-4-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H12F3N3O2/c18-17(19,20)15(10-4-3-7-21-9-10)23-16(25)12-8-14(24)22-13-6-2-1-5-11(12)13/h1-9,15H,(H,22,24)(H,23,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NTCKKRNKDOQQLC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.08816112 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H12F3N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC(C3=CN=CC=C3)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC(C3=CN=CC=C3)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.08816112 25 1 0 1 0 0 0 0 1 -1