51875481 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 9 9 9 8 8 8 7 7 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 2 3 4 4 5 5 6 7 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 16 16 17 18 18 18 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 30 16 24 19 24 15 13 15 34 9 10 12 22 11 22 15 18 31 14 32 33 17 20 17 19 38 35 36 37 21 21 39 40 23 25 27 41 42 26 43 28 30 29 44 29 45 46 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 12 8 18 15 31 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 3.618 2.2212 2 14.5647 14.5647 9.2884 10.1544 7.5563 6.6428 7.4518 6.4736 8.4223 11.0204 11.8864 9.2884 13.6185 12.7525 8.4223 13.6185 11.8864 12.7525 5.9736 4.9791 15.1483 4.3913 3.3968 4.5724 2.9901 3.5778 2.809 7.8854 11.4189 10.6219 10.1544 7.8023 8.4223 9.0423 12.7525 11.3495 12.7525 15.6092 15.6092 4.6435 4.9368 2.3735 3.3257 2.056 2.2772 0.8804 -0.4725 -2.0819 0.7228 -0.7772 -0.2772 -0.6839 0.7173 0.9252 -0.7772 -0.2772 -0.7772 -0.2772 -0.7772 -0.2772 -1.7772 -1.7772 -1.7772 -2.2772 0.0592 -0.0453 -1.2772 0.7637 0.6592 -0.9589 -0.2544 -1.0634 1.4682 -1.0872 0.1977 0.1977 -1.3972 -1.7772 -2.3972 -1.7772 0.3428 -2.0872 -2.8972 -1.6919 -0.8625 1.3301 -1.4605 -0.3192 -1.6298 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 12 14 14 16 16 19 20 23 23 25 26 27 28 9 10 22 11 22 18 17 20 17 19 21 21 25 27 26 28 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 611 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB18000000000000000000000000000016240000030600000000000004801D000001F00180000000C2CC19B17331E86C00400AA022372300092080220A0001C88A1AE8C981D66A284B11BB4302A64DE118EA807B0D0520E20000300000040004000060000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)phenyl]-2-tetrazolyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrazol-2-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-piperonyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H16F3N5O3/c1-11(18(28)23-9-12-5-6-15-16(7-12)30-10-29-15)27-25-17(24-26-27)13-3-2-4-14(8-13)19(20,21)22/h2-8,11H,9-10H2,1H3,(H,23,28)/t11-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MLQRYDRAWACAPD-NSHDSACASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.12052388 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H16F3N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NCC1=CC2=C(C=C1)OCO2)N3N=C(N=N3)C4=CC(=CC=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)NCC1=CC2=C(C=C1)OCO2)N3N=C(N=N3)C4=CC(=CC=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.12052388 30 1 1 0 0 0 0 0 1 -1