44256230 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 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 23 25 57 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 73 74 75 76 7.2331 8.5991 8.2331 3.403 6.769 4.269 4.269 5.269 5.269 3.769 4.269 5.269 3.769 3.403 3.403 5.135 5.135 5.769 4.269 3.403 4.269 2.5369 3.403 5.769 5.135 5.269 5.135 6.001 6.001 6.8671 5.769 4.269 6.8671 2.5369 6.769 3.769 7.7331 4.269 5.8516 5.1613 3.294 3.294 2.7924 3.1909 3.403 5.3471 5.7456 5.7456 5.3471 6.2439 6.2439 3.6864 4.3766 3.713 2.866 3.093 3.732 2.8469 2 2.2269 2.7924 3.1909 4.5981 6.001 6.001 7.404 2 2.8469 2.2269 6.769 7.389 6.769 4.3059 3.459 3.232 3.959 6.0311 5.6651 4.299 4.6651 -3.433 0.1651 2.1651 -2.567 -6.0311 -5.1651 -0.8349 -0.8349 -1.701 0.6651 1.6651 0.6651 1.6651 -1.701 -2.567 -0.3349 3.1651 2.1651 3.6651 -3.433 3.6651 -4.299 4.6651 3.1651 5.1651 3.6651 -5.1651 -4.299 4.6651 5.1651 -5.1651 -3.433 5.1651 -6.0311 -0.6229 -0.2244 -1.3024 -2.0995 0.7727 0.0825 2.2851 0.0825 0.7727 1.5574 2.2477 -2.0995 -1.3024 -2.779 -3.1776 0.202 -0.0249 -0.8719 2.8551 2.702 2.4751 1.6281 3.7727 3.0824 4.9751 2.5451 5.7851 3.3551 5.4751 5.702 4.6281 -5.7851 -5.1651 -4.5451 -3.123 -2.8961 -3.743 -6.568 8 8 8 8 6 5 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 (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1R)-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-piperidyl]methanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4,6-dimethyl-5-pyrimidinyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1R)-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-piperazinyl]-1-piperidinyl]methanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3<I>S</I>)-3-methyl-4-[(1<I>R</I>)-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1R)-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1R)-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1R)-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazino]piperidino]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 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CNPVJJQCETWNEU-LRCUMMFFSA-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 2021.05.07 536.31659020 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H38F3N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.6 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([2H])([2H])OC[C@@H](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 2021.05.07 536.31659020 38 2 2 0 0 0 0 3 1 -1