44256197 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 73 74 75 76 9 9 9 8 8 7 7 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 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 1 1 1 57 2 67 2 68 2 69 2 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 34 34 34 35 35 35 36 36 36 38 37 37 37 23 34 24 11 14 16 15 17 21 18 19 24 31 38 32 38 12 13 20 18 39 40 19 41 42 15 43 44 22 45 17 46 47 48 49 50 51 52 53 54 55 56 23 25 57 58 59 60 61 62 26 27 28 31 32 29 63 30 64 33 65 33 66 35 36 37 67 68 69 70 71 72 73 74 75 76 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 7 22 14 45 2 1 21 7 25 23 57 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 70 71 72 73 74 75 76 3.5 4.5 5.5 6 2 4.5 4.5 3.5 3.5 5 4.5 3.5 5 3.634 3.634 5.366 5.366 3 4.5 5.366 4.5 2.768 5.5 3 4.5 3.5 5.366 3.634 5.366 3.634 3 4.5 4.5 7 2 5 4.5 4.5 2.9174 3.6077 5.475 5.475 3.4219 3.0234 3.634 5.9766 5.5781 5.5781 5.9766 2.525 2.525 5.0826 4.3923 5.056 5.903 5.676 4.9384 2.458 2.231 3.078 6.0826 5.3923 5.903 3.097 5.903 3.097 7.62 7 7 2 1.38 2 4.4631 5.31 5.5369 4.81 -6.0981 -7.0981 -6.0981 -2.9641 4.5 0.9019 -1.0981 3.634 7.0981 6.232 1.9019 1.9019 2.768 0.4019 -0.5981 0.4019 -0.5981 2.768 3.634 1.4019 -2.0981 -1.0981 -2.0981 4.5 -3.0981 5.366 -3.5981 -3.5981 -4.5981 -4.5981 6.232 5.366 -5.0981 -2.9641 6.232 4.5 -6.0981 7.0981 1.6899 1.2913 2.3694 3.1665 0.9845 0.2943 -1.2181 0.2943 0.9845 -1.1807 -0.4904 3.1665 2.3694 3.846 4.2446 0.865 1.0919 1.9389 -2.5365 -0.5611 -1.4081 -1.635 -1.886 -1.4875 -3.2881 -3.2881 -4.9081 -4.9081 -2.9641 -3.5841 -2.3441 6.852 6.232 5.612 4.19 3.9631 4.81 7.635 8 8 8 8 5 6 8 8 8 8 8 8 8 8 9 9 10 10 15 21 25 25 26 26 27 28 29 30 31 38 32 38 22 23 27 28 31 32 29 30 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 773 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 00000371F07BB1800000000000000000000000000000000000003C58B100000000000001C000001F00000000000CA8E19E16379097081400A803257374008280293500A009D8213844D88A683AC0D9D19525886CC603D8C96790C0E00E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[(3S)-4-[(1S)-1-deuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-1-piperidyl]-(4,6-dimethylpyrimidin-5-yl)methanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[(3S)-4-[(1S)-1-deuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl]-(4,6-dimethyl-5-pyrimidinyl)methanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[(3<I>S</I>)-4-[(1<I>S</I>)-1-deuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[(3S)-4-[(1S)-1-deuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[(3S)-4-[(1S)-1-deuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-piperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[(3S)-4-[(1S)-1-deuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazino]-4-methyl-piperidino]-(4,6-dimethylpyrimidin-5-yl)methanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24+/m0/s1/i5D3,24D InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CNPVJJQCETWNEU-OHQFNPLISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.32286694 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H38F3N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H][C@@](COC([2H])([2H])[2H])(C1=CC=C(C=C1)C(F)(F)F)N2CCN(C[C@@H]2C)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 61.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.32286694 38 2 2 0 0 0 0 4 1 -1