10181786 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 9 9 9 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 -1 11 1 1 2 3 4 4 5 5 6 7 8 9 10 10 10 11 12 12 12 13 13 13 14 14 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 27 27 28 29 30 31 31 31 26 26 26 14 20 13 38 15 11 11 30 15 17 37 22 27 30 46 14 15 16 32 33 34 35 36 18 21 19 39 22 26 24 25 23 40 23 41 28 42 29 43 28 29 44 45 31 47 48 49 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 13 5 15 14 16 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 5.5981 4.5981 3.5981 8.0622 6.6962 5.4641 2 2.866 10.6603 6.3301 2.866 11.5263 7.1962 8.0622 6.3301 7.6962 5.4641 5.4641 4.5981 8.9282 4.5981 3.732 3.732 8.9282 9.7942 4.5981 10.6603 9.7942 10.6603 11.5263 12.3923 8.6728 8.2742 8.2331 8.0062 7.1592 6.8671 7.0062 6.001 4.5981 3.1951 8.3913 9.7942 9.7942 11.1972 12.0632 12.0823 12.9292 12.7023 4.25 5.25 4.25 -1.75 -1.116 -0.25 2.75 4.25 -5.25 1.25 3.25 -3.75 -0.25 -0.75 0.25 0.616 1.75 2.75 3.25 -2.25 1.25 2.75 1.75 -3.25 -1.75 4.25 -3.25 -3.75 -2.25 -4.75 -5.25 -0.8577 -0.1674 0.306 1.153 0.926 1.56 -1.653 3.06 0.63 1.44 -3.56 -1.13 -4.37 -1.94 -3.44 -5.7869 -5.56 -4.7131 6 8 8 8 8 8 8 8 8 8 8 8 8 13 17 17 18 19 20 20 21 22 24 25 27 27 5 18 21 19 22 24 25 23 23 28 29 28 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 663 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 3 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 00000371E07B3980000000000000000000000000000000000000306000000000000000014000001F00140800000C4CA1981232C682D04600890225525302820800212200288801466C8A0F2626C4B19B863828E6F411DBE807B0C0000E00408040000200000081008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-<I>N</I>-[4-nitro-3-(trifluoromethyl)phenyl]propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-3-(4-acetamidophenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-2-oxidanyl-propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YVXVTLGIDOACBJ-GOSISDBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.11476979 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H18F3N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=CC=C(C=C1)OCC(C)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=CC=C(C=C1)OC[C@](C)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.11476979 31 1 1 0 0 0 0 0 1 -1