24892822 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 17 9 9 9 9 8 8 8 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 2 3 4 5 6 6 7 7 8 9 9 9 10 11 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 23 23 24 24 25 26 26 27 22 22 22 25 11 35 12 19 13 13 15 34 28 12 13 14 29 30 31 32 33 16 18 17 36 20 22 21 37 23 24 21 28 38 25 39 26 40 27 27 41 1 1 1 1 1 1 1 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 11 6 12 13 14 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 11.5263 4.5981 5.5981 3.5981 9.7942 6.6962 8.0622 5.4641 6.3301 2 7.1962 8.0622 6.3301 7.6962 5.4641 5.4641 4.5981 4.5981 8.9282 3.732 3.732 4.5981 8.9282 9.7942 9.7942 10.6603 10.6603 2.866 8.6728 8.2742 8.2331 8.0062 7.1592 6.8671 7.0062 6.001 4.5981 3.1951 8.3913 9.7942 11.1972 -4 5 4 4 -5 -1.366 -2 -0.5 1 3.5 -0.5 -1 0 0.366 1.5 2.5 3 1 -2.5 2.5 1.5 4 -3.5 -2 -4 -2.5 -3.5 3 -1.1077 -0.4174 0.056 0.903 0.676 1.31 -1.903 2.81 0.38 1.19 -3.81 -1.38 -2.19 5 8 8 8 8 8 8 8 8 8 8 8 8 11 15 15 16 17 18 19 19 20 23 24 25 26 6 16 18 17 20 21 23 24 21 25 26 27 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 611 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B31C0040000000000000000000000000000000000306000000000000000014000001F02100800000C4EA1983A32C682C00600980625525002A20800212700088801466E880FA626C5B39B863828E6F411DBE80F90C0800E88200040001000001040008000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-(4-chloro-3-fluoro-phenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-3-(4-chloro-3-fluorophenoxy)-<I>N</I>-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-(4-chloranyl-3-fluoranyl-phenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxidanyl-propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-(4-chloro-3-fluoro-phenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SSFVOEAXHZGTRJ-KRWDZBQOSA-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 2021.05.07 416.0550826 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H13ClF4N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(COC1=CC(=C(C=C1)Cl)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@](COC1=CC(=C(C=C1)Cl)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 82.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.0550826 28 1 1 0 0 0 0 0 1 -1