60192862 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 9 9 9 8 8 8 8 7 7 7 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 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 20 21 21 22 23 23 23 24 24 25 25 26 27 28 29 29 29 30 30 30 12 23 17 22 19 28 13 16 41 14 19 20 26 28 56 12 13 15 31 14 32 33 34 35 36 37 38 39 17 18 40 42 43 44 45 46 21 47 48 49 22 24 25 50 51 52 26 53 27 54 27 55 29 30 57 58 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 11 12 13 15 31 1 1 12 4 14 11 32 2 1 16 8 17 18 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 8.8975 9.8937 7.8937 5 4.5 7.198 7.1578 3.5 5.866 8.018 3.5 4.5 3 5 3 3 3.5 2 6.232 6.5074 6.232 5.366 4.5 7.142 5.35 7.1501 6.248 8.0219 8.8898 8.8937 2.88 4.19 2.525 2.525 4.8923 5.4384 2.4631 2.69 3.5369 2.69 4.12 3.6077 2.9174 2 1.38 2 6.0318 6.9051 6.9831 3.9631 4.19 5.0369 7.6754 4.8095 6.2456 8.5538 9.0996 9.5008 5.369 4.3651 4.3728 -4.5029 -0.1728 -0.914 3.3756 -1.9048 -2.2709 1.8723 -3.6369 -3.6369 -2.7709 -2.7709 -4.5029 -1.0388 -0.1728 -1.0388 -1.1728 -3.0381 -0.1728 0.3272 -5.369 0.3341 1.3687 1.3756 1.8965 2.8723 3.369 4.369 -3.6369 -4.1738 -2.3723 -3.1694 -2.1603 -3.2093 -4.1929 -5.0399 -4.8129 -1.5758 -1.9048 0.4378 0.0393 -0.4188 -1.0388 -1.6588 -3.4358 -3.5138 -2.6404 -5.059 -5.9059 -5.679 0.0179 1.6725 2.5165 1.5602 2.7855 3.4743 6 6 6 8 8 8 8 8 8 11 12 16 21 21 22 24 25 26 15 4 18 22 24 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 590 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3980000000000000000000000000000000000000300000000000000000010000001F00100000000D3CE1981632C683C004008802255250008208002522000888810E6CC80E2636C4B59B873968E6F611D8E987BCC8208E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,3,3-trifluoro-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,3,3-trifluoro-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,3,3-trifluoro-<I>N</I>-[(4<I>R</I>,7<I>R</I>,8<I>R</I>)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,3,3-trifluoro-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,3,3-tris(fluoranyl)-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxidanylidene-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,3,3-trifluoro-N-[(4R,7R,8R)-11-keto-8-methoxy-4,7,10-trimethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H28F3N3O4/c1-12-9-24-13(2)11-30-16-6-5-14(25-18(27)8-20(21,22)23)7-15(16)19(28)26(3)10-17(12)29-4/h5-7,12-13,17,24H,8-11H2,1-4H3,(H,25,27)/t12-,13-,17+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YQVKZTUSIXSYJG-XNJGSVPQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.20319087 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H28F3N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CNC(COC2=C(C=C(C=C2)NC(=O)CC(F)(F)F)C(=O)N(CC1OC)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.20319087 30 3 3 0 0 0 0 0 1 -1