46889691 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 17 9 9 9 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 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 1 1 1 2 3 4 5 6 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 20 21 21 22 22 23 25 25 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 32 33 33 34 34 35 36 37 37 40 40 41 41 42 36 38 38 38 39 39 39 18 56 24 13 16 19 19 26 23 24 32 14 18 43 15 44 45 17 46 47 17 48 49 50 51 52 53 21 24 25 27 28 22 54 23 29 26 30 31 55 57 58 59 60 61 62 36 37 33 63 34 64 65 66 67 35 39 35 38 68 40 41 69 42 70 42 71 72 1 1 1 1 1 1 1 1 1 2 1 1 1 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 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 13 10 14 18 43 1 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 8.0622 2 3.366 2.366 7.1962 5.8301 6.8301 2.866 3.732 5.4641 4.5981 5.4641 4.5981 4.5981 5.4641 6.3301 6.3301 3.732 5.4641 4.5981 6.3301 6.3301 5.4641 4.5981 4.5981 4.5981 5.5981 3.5981 7.1962 5.4641 3.732 6.3301 5.4641 3.732 4.5981 8.0622 7.1962 2.866 6.3301 8.9282 8.0622 8.9282 4.5981 4.386 3.9875 5.8626 5.0656 6.5422 6.9407 6.9407 6.5422 3.3335 4.1306 6.8671 4.0611 2.3291 5.5981 6.2181 5.5981 3.5981 2.9781 3.5981 6.001 3.1951 6.0201 6.8671 6.6401 4.5981 6.6592 9.4651 8.0622 9.4651 2.183 -5.317 -5.683 -3.951 -5.317 -5.683 -3.951 4.183 -0.317 3.683 2.183 -0.317 4.183 5.183 5.683 4.183 5.183 3.683 2.683 -1.817 2.183 1.183 0.683 -0.817 -2.817 1.183 -1.817 -1.817 0.683 -3.317 -3.317 -0.817 -4.317 -4.317 -4.817 1.183 -0.317 -4.817 -4.817 0.683 -0.817 -0.317 3.563 5.7656 5.0754 6.158 6.158 3.6004 4.2907 5.0754 5.7656 3.2081 3.2081 2.493 0.873 3.873 -2.437 -1.817 -1.197 -1.197 -1.817 -2.437 -3.007 -3.007 -1.3539 -1.127 -0.2801 -5.437 -0.627 0.993 -1.437 -0.627 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 13 19 21 22 23 25 25 29 29 30 31 33 34 36 37 40 41 19 26 18 21 22 23 26 30 31 36 37 33 34 35 35 40 41 42 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 897 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B31C00400000000000000000000000000000000003C788100000000000001D000001F02000800000E2AE19A363FF093081200A8023777740082802931172009D8213876988A7072C19F919460086C8602D8C82798C8C08F80000200000100000000040000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)-1-piperidyl]-3-pyridyl]-N,2-dimethyl-propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)-1-piperidinyl]-3-pyridinyl]-N,2-dimethylpropanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3,5-bis(trifluoromethyl)phenyl]-<I>N</I>-[4-(2-chlorophenyl)-6-[(2<I>S</I>)-2-(hydroxymethyl)piperidin-1-yl]pyridin-3-yl]-<I>N</I>,2-dimethylpropanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]pyridin-3-yl]-N,2-dimethylpropanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-(hydroxymethyl)piperidin-1-yl]pyridin-3-yl]-N,2-dimethyl-propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2S)-2-methylolpiperidino]-3-pyridyl]-N,2-dimethyl-propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H30ClF6N3O2/c1-28(2,18-12-19(29(32,33)34)14-20(13-18)30(35,36)37)27(42)39(3)25-16-38-26(40-11-7-6-8-21(40)17-41)15-23(25)22-9-4-5-10-24(22)31/h4-5,9-10,12-16,21,41H,6-8,11,17H2,1-3H3/t21-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OFXGPUCSXYQAEH-NRFANRHFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 613.1930739 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H30ClF6N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 614.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N4CCCCC4CO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N4CCCC[C@H]4CO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 613.1930739 42 1 1 0 0 0 0 0 1 -1