58584237 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 9 9 9 8 7 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 15 16 17 18 19 20 22 22 23 23 24 24 25 18 19 21 11 11 12 29 8 30 31 17 20 9 11 26 10 27 28 13 14 16 20 19 32 18 33 16 17 22 34 23 21 21 35 24 36 25 37 25 38 39 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 8 6 9 11 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 38 39 12.4603 10.7282 12.4603 7.2641 6.3981 8.1301 4.666 8.1301 8.9962 9.8622 7.2641 5.5321 9.8622 10.7282 3.8 4.666 3.8 11.5942 10.7282 5.5321 11.5942 2.9061 2.9061 2 2 7.5932 8.5976 9.3947 6.3981 7.5932 8.6671 9.3252 10.7282 4.666 6.069 2.9132 2.9132 1.4643 1.4643 -0.7327 2.2673 1.2673 -1.7327 -0.2327 0.7673 -2.2327 -0.2327 -0.7327 -0.2327 -0.7327 -0.7327 0.7673 -0.7327 -0.7327 -0.2327 -1.7327 -0.2327 1.2673 -1.7327 0.7673 -0.198 -2.2673 -0.7119 -1.7535 0.0773 -1.2076 -1.2076 0.3873 1.0773 1.0773 1.0773 -1.3527 0.3873 -2.0427 0.422 -2.8873 -0.3998 -2.0656 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 10 10 12 12 13 14 15 15 15 17 18 19 22 23 24 17 20 6 13 14 16 20 19 18 16 17 22 23 21 21 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 455 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B21800000000000000000000000000000000000003C6080000000000000B1F400001F00100000000C28C19E0C3CC0F2C81000A8033577540082802031122008D8A1B874980860F2C09191942008609400C8C8071888808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-(3-quinolyl)-3-(3,4,5-trifluorophenyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-(3-quinolinyl)-3-(3,4,5-trifluorophenyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-<I>N</I>-quinolin-3-yl-3-(3,4,5-trifluorophenyl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-quinolin-3-yl-3-(3,4,5-trifluorophenyl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-N-quinolin-3-yl-3-[3,4,5-tris(fluoranyl)phenyl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-(3-quinolyl)-3-(3,4,5-trifluorophenyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H14F3N3O/c19-13-5-10(6-14(20)17(13)21)7-15(22)18(25)24-12-8-11-3-1-2-4-16(11)23-9-12/h1-6,8-9,15H,7,22H2,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DVCOGMPKMBZTPQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.10889656 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H14F3N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C(CC3=CC(=C(C(=C3)F)F)F)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C(CC3=CC(=C(C(=C3)F)F)F)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.10889656 25 1 0 1 0 0 0 0 1 -1