69253458 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 9 8 7 7 7 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 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 21 21 22 22 23 23 24 20 10 7 30 31 10 11 32 16 19 7 8 25 26 10 27 9 28 29 12 13 15 19 17 33 18 34 15 16 21 35 22 20 37 20 38 36 23 39 24 40 24 41 42 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 7 3 10 6 27 2 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 8.9962 7.2641 8.9962 6.3981 4.666 8.1301 8.1301 8.9962 8.9962 7.2641 5.5321 8.1301 9.8622 3.8 4.666 3.8 8.1301 9.8622 5.5321 8.9962 2.9061 2.9061 2 2 7.9181 7.5196 8.1301 9.2082 9.6067 9.5331 8.9962 6.3981 7.5932 10.3991 4.666 6.069 7.5932 10.3991 2.9132 2.9132 1.4643 1.4643 3.7673 -3.2327 -2.2327 -1.7327 -3.7327 -0.7327 -1.7327 -0.2327 0.7673 -2.2327 -2.2327 1.2673 1.2673 -2.2327 -1.7327 -3.2327 2.2673 2.2673 -3.2327 2.7673 -1.698 -3.7673 -2.2118 -3.2535 -0.1501 -0.8403 -2.3527 -0.8153 -0.125 -1.9227 -2.8527 -1.1127 0.9573 0.9573 -1.1127 -3.5427 2.5773 2.5773 -1.078 -4.3873 -1.8998 -3.5656 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 9 9 11 11 12 13 14 14 14 16 17 18 21 22 23 16 19 3 12 13 15 19 17 18 15 16 21 22 20 20 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 411 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B21000000000000000000000000000000000000003C6080000000000000B1F400001F00100000000C28C19E0C3CC0F2C81000A8033577540082802031122008D8A1B874980860F2C09191942008609400C8C8071888808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-4-(4-fluorophenyl)-N-(3-quinolyl)butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-4-(4-fluorophenyl)-N-(3-quinolinyl)butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2-amino-4-(4-fluorophenyl)-<I>N</I>-quinolin-3-ylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-4-(4-fluorophenyl)-N-quinolin-3-ylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-azanyl-4-(4-fluorophenyl)-N-quinolin-3-yl-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-4-(4-fluorophenyl)-N-(3-quinolyl)butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H18FN3O/c20-15-8-5-13(6-9-15)7-10-17(21)19(24)23-16-11-14-3-1-2-4-18(14)22-12-16/h1-6,8-9,11-12,17H,7,10,21H2,(H,23,24)/t17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PWFABTPZZSVUEM-QGZVFWFLSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.14339037 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H18FN3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C(CCC3=CC=C(C=C3)F)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C=C(C=N2)NC(=O)[C@@H](CCC3=CC=C(C=C3)F)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.14339037 24 1 1 0 0 0 0 0 1 -1