56377729 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 17 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 1 1 1 1 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 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 17 18 18 18 19 19 20 20 20 21 21 21 22 23 23 24 24 25 25 22 26 16 17 9 12 14 13 17 42 16 19 43 9 10 13 27 28 29 11 30 31 12 32 33 34 35 36 37 15 16 38 39 40 41 18 20 44 45 22 23 21 46 47 48 49 50 24 25 51 26 52 26 53 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 2 1 2 1 1 1 8 9 10 13 27 3 1 14 5 15 16 38 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 2 3.732 5.4641 9.7942 5.4641 8.9282 3.732 7.1962 6.3301 7.1962 6.3301 5.4641 8.0622 4.5981 3.732 4.5981 9.7942 10.6603 3.732 11.5263 12.3923 2.866 4.5981 2.866 4.5981 3.732 7.7331 5.9316 6.7287 7.8067 7.4082 6.7287 5.9316 5.252 4.8535 7.6636 8.4607 4.5981 4.042 3.1951 3.422 8.9282 3.1951 11.0588 10.2617 11.1278 11.9248 12.7023 12.9292 12.0823 5.135 2.3291 5.135 -0.75 -3.75 0.25 0.75 2.25 2.25 0.25 2.25 1.75 3.25 3.75 3.25 1.75 1.75 2.25 0.75 1.75 2.25 -0.75 1.75 2.25 -1.25 -1.25 -2.25 -2.25 -2.75 2.56 1.275 1.275 3.1423 3.8326 4.225 4.225 3.8326 3.1423 1.275 1.275 2.37 2.7869 2.56 1.7131 2.87 0.56 2.725 2.725 1.275 1.275 1.7131 2.56 2.7869 -0.94 -2.56 -2.56 3 3 8 8 8 8 8 8 8 14 19 19 22 23 24 25 13 15 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 480 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B31000400000000000000000000000000000000003C4000000000000000010000001F02100000000D2AC1902C32C083C00000880025525000820000210700088881886688086032C1D3B1D42008609600C8C8071000000C00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[1-[2-(2-chloro-4-fluoro-anilino)-1-methyl-2-oxo-ethyl]-3-piperidyl]methyl]butanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[1-[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]-3-piperidinyl]methyl]butanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[[1-[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]butanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[1-[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]butanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[1-[1-[(2-chloranyl-4-fluoranyl-phenyl)amino]-1-oxidanylidene-propan-2-yl]piperidin-3-yl]methyl]butanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[1-[2-(2-chloro-4-fluoro-anilino)-2-keto-1-methyl-ethyl]-3-piperidyl]methyl]butyramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H27ClFN3O2/c1-3-5-18(25)22-11-14-6-4-9-24(12-14)13(2)19(26)23-17-8-7-15(21)10-16(17)20/h7-8,10,13-14H,3-6,9,11-12H2,1-2H3,(H,22,25)(H,23,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JAWWJPMOOVILBM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.1775830 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H27ClFN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)NCC1CCCN(C1)C(C)C(=O)NC2=C(C=C(C=C2)F)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)NCC1CCCN(C1)C(C)C(=O)NC2=C(C=C(C=C2)F)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 61.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.1775830 26 2 0 2 0 0 0 0 1 -1