51056469 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 9 9 9 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 24 25 25 26 28 28 29 29 30 27 27 27 13 17 8 9 15 14 15 10 12 11 13 11 17 31 14 32 16 18 33 19 20 22 23 24 21 34 25 35 26 27 36 37 38 28 39 29 40 26 41 42 30 43 30 44 45 1 1 1 2 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 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 11.1159 10.476 9.2148 6.9192 6.9192 6.3301 4.5981 6.3301 7.2764 7.2764 7.86 5.4641 7.587 4.5981 5.4641 8.5655 7.587 3.732 8.8762 9.2334 9.8547 8.5655 3.732 2.866 10.2119 10.5225 10.1653 2.866 2 2 8.48 5.4641 5.4641 8.4621 9.0407 8.6934 9.1722 8.4377 4.269 2.866 10.6259 11.1292 2.866 1.4631 1.4631 -2.4984 -3.7596 -3.1198 -1.2399 3.7592 0.7596 0.7596 1.7596 0.4549 2.0644 1.2596 2.2596 -0.4956 1.7596 0.2596 -0.7018 3.0149 2.2596 -1.6524 0.0425 -1.8586 3.2211 3.2596 1.7596 -0.1638 -1.1143 -2.8091 3.7596 2.2596 3.2596 1.2596 2.8796 -0.3604 -2.1138 0.6318 2.6144 3.349 3.8278 3.5696 1.1396 0.2977 -1.2421 4.3796 1.9496 3.5696 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 7 7 8 8 9 10 12 16 16 18 18 19 20 21 23 24 25 28 29 8 9 15 14 15 10 12 11 11 14 19 20 23 24 21 25 26 28 29 26 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 647 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B31800000000000000000000000000001600000003C608000000000005801F400001F00000000000C0C819E1437D0B70C1800A803A47364008280293702A009D821B864D88828FAC0DDF1842588688002C8C9E71C8BC0BE00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-phenyl-7-[3-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidin-5-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-[oxo-[3-(trifluoromethyl)phenyl]methyl]-3-phenyl-5-pyrrolo[1,2-c]pyrimidinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-phenyl-7-[3-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidin-5-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-phenyl-7-[3-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidin-5-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-phenyl-7-[3-(trifluoromethyl)phenyl]carbonyl-pyrrolo[1,2-c]pyrimidin-5-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-phenyl-7-[3-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidin-5-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H15F3N2O2/c1-14(29)18-11-21(22(30)16-8-5-9-17(10-16)23(24,25)26)28-13-27-19(12-20(18)28)15-6-3-2-4-7-15/h2-13H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LMDDWAGHRMVBMF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.10856221 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H15F3N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC(=CC=C3)C(F)(F)F)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC(=CC=C3)C(F)(F)F)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 51.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.10856221 30 0 0 0 0 0 0 0 1 -1