46889694 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 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 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 17 17 18 19 19 19 19 20 20 21 21 22 24 24 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 31 32 32 33 33 34 35 36 36 39 39 40 40 41 35 37 37 37 38 38 38 17 52 23 13 16 18 18 25 22 23 31 14 17 42 15 43 44 16 45 46 47 48 49 50 20 23 24 26 27 21 51 22 28 25 29 30 53 54 55 56 57 58 59 35 36 32 60 33 61 62 63 64 34 38 34 37 65 39 40 66 41 67 41 68 69 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 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 17 14 42 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 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 8.0622 2 3.366 2.366 7.1962 5.8301 6.8301 2.9609 3.732 5.4641 4.5981 5.4641 4.6551 4.9641 5.9641 6.2731 3.704 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 4.5581 5.0289 4.3576 6.5706 5.8993 6.5831 6.8395 3.2155 3.9951 6.8671 2.3712 4.0611 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 2.4136 -5.0864 -5.4524 -3.7204 -5.0864 -5.4524 -3.7204 4.8615 -0.0864 3.9136 2.4136 -0.0864 4.5014 5.4524 5.4524 4.5014 4.1924 2.9136 -1.5864 2.4136 1.4136 0.9136 -0.5864 -2.5864 1.4136 -1.5864 -1.5864 0.9136 -3.0864 -3.0864 -0.5864 -4.0864 -4.0864 -4.5864 1.4136 -0.0864 -4.5864 -4.5864 0.9136 -0.5864 -0.0864 3.889 6.069 5.5813 5.5813 6.069 3.9644 4.7536 3.8106 3.6449 2.7236 4.6699 1.1036 -2.2064 -1.5864 -0.9664 -0.9664 -1.5864 -2.2064 -2.7764 -2.7764 -1.1233 -0.8964 -0.0495 -5.2064 -0.3964 1.2236 -1.2064 -0.3964 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 13 18 20 21 22 24 24 28 28 29 30 32 33 35 36 39 40 18 25 17 20 21 22 25 29 30 35 36 32 33 34 34 39 40 41 41 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 881 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31C00400000000000000000000000001600000003C608000000000000001D000001F02000800000E2AE19A363FF093081200A8023777740082802931172009D8213876988A7072C19F919460086C8602D8C8279898C28F80000200000100000000040000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridyl]-N,2-dimethyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2R)-2-(hydroxymethyl)-1-pyrrolidinyl]-3-pyridinyl]-N,2-dimethylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,5-bis(trifluoromethyl)phenyl]-<I>N</I>-[4-(2-chlorophenyl)-6-[(2<I>R</I>)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-<I>N</I>,2-dimethylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(2R)-2-methylolpyrrolidino]-3-pyridyl]-N,2-dimethyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H28ClF6N3O2/c1-27(2,17-11-18(28(31,32)33)13-19(12-17)29(34,35)36)26(41)38(3)24-15-37-25(39-10-6-7-20(39)16-40)14-22(24)21-8-4-5-9-23(21)30/h4-5,8-9,11-15,20,40H,6-7,10,16H2,1-3H3/t20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XDFFVHQCALIXPH-HXUWFJFHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 599.1774238 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H28ClF6N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 600.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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)N4CCCC4CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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)N4CCC[C@@H]4CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 599.1774238 41 1 1 0 0 0 0 0 1 -1