44216237 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 9 9 9 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 2 3 4 5 6 7 8 9 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 21 21 22 22 22 22 23 23 24 26 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 39 39 40 40 40 41 41 17 17 42 42 42 43 43 43 44 19 53 25 15 18 20 20 26 24 25 31 16 19 45 17 46 47 18 48 49 50 51 21 23 52 25 27 29 30 24 28 26 54 32 33 34 37 58 59 60 55 56 57 61 62 63 35 64 36 65 39 40 38 43 38 42 41 66 67 44 68 69 70 71 44 72 1 1 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 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 15 12 16 19 45 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 4.9641 4.013 7.1962 5.8301 6.8301 2 3.366 2.366 9.7942 7.9673 3.732 5.4641 4.5981 5.4641 6.2731 5.9641 4.9641 4.6551 7.2242 5.4641 6.3301 4.5981 6.3301 5.4641 4.5981 4.5981 4.5981 7.1962 5.5981 3.5981 6.3301 3.732 5.4641 8.0622 3.732 5.4641 7.1962 4.5981 8.9282 8.0622 8.0622 6.3301 2.866 8.9282 6.3701 6.5706 5.8993 4.0887 4.3451 6.9331 7.7127 6.8671 8.557 4.0611 3.5981 2.9781 3.5981 5.5981 6.2181 5.5981 6.0201 6.8671 6.6401 3.1951 6.001 6.6592 4.5981 9.4651 8.6822 8.0622 7.4422 8.0622 5.9524 5.2614 -5.5864 -5.9524 -4.2204 -5.5864 -5.9524 -4.2204 -1.0864 4.3615 -0.5864 3.4136 1.9136 -0.5864 4.0014 4.9524 4.9524 4.0014 3.6924 2.4136 1.9136 -2.0864 0.9136 0.4136 -1.0864 0.9136 -3.0864 0.4136 -2.0864 -2.0864 -1.0864 -3.5864 -3.5864 0.9136 -4.5864 -4.5864 -0.5864 -5.0864 0.4136 1.9136 -1.0864 -5.0864 -5.0864 -0.5864 3.389 5.0813 5.569 4.2536 3.4644 3.1449 3.3106 2.2236 4.1699 0.6036 -1.4664 -2.0864 -2.7064 -2.7064 -2.0864 -1.4664 -1.6233 -1.3964 -0.5495 -3.2764 -3.2764 -0.8964 -5.7064 0.7236 1.9136 2.5336 1.9136 -1.7064 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 15 20 21 23 24 27 27 28 28 32 33 34 35 36 37 39 41 20 26 19 21 23 24 26 32 33 34 37 35 36 39 38 38 41 44 44 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 985 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 1 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371E07B31C00000000000000000000000000001600000003C608000000000000001D000001F00000800000E28E19A1E3FF093081200A8023777740082802931122009D8213874988A7072C09D919460086C8602D8C8279898C28F80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-N,2-dimethyl-propanamide IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4,4-difluoro-2-(hydroxymethyl)-1-pyrrolidinyl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanamide IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 N-[6-[4,4-bis(fluoranyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-fluoranyl-2-methyl-phenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propanamide IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4,4-difluoro-2-methylol-pyrrolidino)-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-N,2-dimethyl-propionamide InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C30H28F9N3O2/c1-16-7-20(31)5-6-22(16)23-11-25(42-15-28(32,33)12-21(42)14-43)40-13-24(23)41(4)26(44)27(2,3)17-8-18(29(34,35)36)10-19(9-17)30(37,38)39/h5-11,13,21,43H,12,14-15H2,1-4H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 WHUCKFJJQPWATM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 7.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 633.203781 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C30H28F9N3O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 633.547849 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CC(CC4CO)(F)F SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CC(CC4CO)(F)F Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 56.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 633.203781 44 1 0 1 0 0 0 0 1 1