108046 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 9 9 8 7 7 7 7 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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 15 41 8 9 10 11 12 16 16 21 16 20 11 26 27 12 28 29 13 30 31 32 33 34 35 14 36 37 15 38 39 17 40 18 19 22 42 23 43 24 44 24 45 25 46 25 47 1 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 2 1 1 1 2 1 1 1 2 1 2 1 1 1 15 3 14 17 40 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 2.866 4.5981 5.4641 2.866 2.866 2 3.732 3.732 2 2.866 3.732 2 3.732 3.732 4.5981 2.866 4.5981 3.732 5.4641 3.732 2 3.732 5.4641 2.866 4.5981 4.3426 3.9441 1.788 1.3894 2.654 2.2554 3.9441 4.3426 1.3894 1.788 3.9441 4.3426 3.52 3.1215 4.5981 6.001 3.1951 6.001 4.269 1.4631 3.1951 6.001 -6.5 6.5 2 -0.5 -2.5 -4 -4 -1 -1 0.5 -2 -2 1 2 2.5 -3.5 3.5 4 4 -5 -5 5 5 -5.5 5.5 -1.1077 -0.4174 -0.4174 -1.1077 1.0826 0.3923 -2.5826 -1.8923 -1.8923 -2.5826 0.4174 1.1077 2.5826 1.8923 1.88 2.31 3.69 3.69 -5.31 -5.31 5.31 5.31 8 8 8 8 3 8 8 8 8 8 8 8 8 6 6 7 7 15 17 17 18 19 20 21 22 23 16 21 16 20 3 18 19 22 23 24 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 379 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 00000371E07BA1800000000000000000000000000000000000003C588000000000000001C000001F00000800000C14E19A0E3D9097081200A002306764008280293100A009D820284C98887EA2C0D9509474082CC003C89827B0C0A00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-fluorophenyl)-4-[4-(5-fluoro-2-pyrimidinyl)-1-piperazinyl]-1-butanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(5-fluoranylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazino]butan-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZXUYYZPJUGQHLQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.17616766 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H22F2N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CCCC(C2=CC=C(C=C2)F)O)C3=NC=C(C=N3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CCCC(C2=CC=C(C=C2)F)O)C3=NC=C(C=N3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 348.17616766 25 1 0 1 0 0 0 0 1 -1