24860889 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 9 9 9 8 8 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 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 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 22 22 23 23 24 24 24 25 25 25 26 27 29 29 30 30 30 31 31 28 28 28 21 58 21 8 11 12 9 10 13 32 9 14 33 34 35 11 36 37 38 39 15 20 40 21 41 42 18 19 16 43 44 17 45 46 24 25 47 22 48 23 49 27 26 50 26 51 52 53 54 55 56 57 28 29 30 31 59 60 61 62 63 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 7 9 10 13 32 1 1 8 6 9 14 33 1 1 12 6 15 20 40 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 2.366 2 3.366 8.0622 8.9282 7.1962 7.1962 6.3301 6.3301 8.0622 8.0622 7.1962 7.1962 5.4641 6.3301 6.3301 5.4641 5.4641 4.5981 8.0622 8.0622 4.5981 3.732 5.4641 4.5981 3.732 8.9282 2.866 9.7942 9.7942 10.6603 6.6592 5.7932 6.1181 5.7196 8.6728 8.2742 8.2742 8.6728 6.6592 6.9841 6.5856 6.1181 5.7196 6.5422 6.9407 5.4641 6.001 4.5981 4.5981 3.1951 4.8441 5.4641 6.0841 4.9081 4.0611 4.2881 8.5991 9.1742 9.7942 10.4142 11.1972 10.6603 -1.039 -2.405 -2.771 4.095 2.595 -0.405 1.595 0.095 1.095 1.095 0.095 -1.405 2.595 -0.405 -1.905 -2.905 -3.405 -1.405 0.095 -1.905 3.095 -1.905 -0.405 -4.405 -2.905 -1.405 -2.405 -1.905 -2.905 -3.905 -2.405 1.905 0.405 1.6776 0.9873 0.9873 1.6776 -0.4876 0.2027 -1.095 3.1776 2.4873 -1.3224 -2.0127 -3.4876 -2.7973 -2.785 -1.715 0.715 -2.525 -0.095 -4.405 -5.025 -4.405 -2.3681 -2.595 -3.4419 4.405 -3.905 -4.525 -3.905 -2.715 -1.785 6 6 6 8 8 8 8 8 8 7 8 12 14 14 18 19 22 23 13 14 15 18 19 22 23 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A31800000000000000000000000000000000000003C4000000000000000010000001F00000800000D28C19814320883000200C81220D2080882000020000008880108048808203280911184600864800088880798D9E39E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2S,4R)-1-[(1S)-1-isopentyl-4-methyl-pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]-4-piperidyl]acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2S,4R)-1-[(5S)-2,8-dimethylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]-4-piperidinyl]acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2<I>S</I>,4<I>R</I>)-1-[(5<I>S</I>)-2,8-dimethylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2S,4R)-1-[(5S)-2,8-dimethylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2S,4R)-1-[(5S)-2,8-dimethylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2S,4R)-1-[(1S)-1-isoamyl-4-methyl-pent-4-en-2-ynyl]-2-[4-(trifluoromethyl)phenyl]-4-piperidyl]acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H32F3NO2/c1-17(2)5-11-22(12-6-18(3)4)29-14-13-19(16-24(30)31)15-23(29)20-7-9-21(10-8-20)25(26,27)28/h7-10,18-19,22-23H,1,6,12-16H2,2-4H3,(H,30,31)/t19-,22-,23+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NIEMQBKCYCTFEI-PTUXOGIPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.23851375 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H32F3NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCC(C#CC(=C)C)N1CCC(CC1C2=CC=C(C=C2)C(F)(F)F)CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC[C@@H](C#CC(=C)C)N1CC[C@H](C[C@H]1C2=CC=C(C=C2)C(F)(F)F)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.23851375 31 3 3 0 0 0 0 0 1 -1