24791991 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 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 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 2 3 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 30 15 8 22 23 24 9 12 15 18 10 13 14 11 31 32 12 33 34 35 36 16 37 38 17 39 40 18 19 41 20 42 21 43 44 45 46 22 47 23 48 49 25 26 27 50 28 51 29 30 29 52 53 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 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 7.9489 8.9489 9.9489 5.4492 5.4373 7.2168 3.8669 4.7681 3.3669 2.3887 2.2842 3.1978 3.159 4.2329 4.8614 2.2079 4.2329 5.2681 2 5.0989 6.2463 6.3508 7.2168 8.0829 8.0829 8.9489 8.9489 9.8149 9.8149 8.9489 1.7687 2.3239 2.0926 1.6778 3.6993 2.8878 3.2453 3.7786 4.8435 4.445 1.7472 3.696 1.4103 2.4608 5.0989 5.6359 6.707 7.4289 7.8274 7.5459 8.9489 10.3519 10.3519 4.4259 5.4259 4.4259 -2.9991 0.3327 1.4259 -2.2946 -0.4105 -3.1606 -2.9527 -1.9582 -1.5514 -4.1388 -3.6606 -2.1901 -4.4478 -4.6606 -1.2765 -5.4259 -5.1606 -1.0686 -0.0741 0.4259 1.9259 2.9259 1.4259 3.4259 1.9259 2.9259 4.4259 -2.9527 -3.5693 -1.3685 -2.0871 -1.187 -1.0145 -4.7527 -4.1604 -3.7683 -3.078 -4.0329 -4.9706 -5.6175 -5.8408 -5.7806 -4.8506 -1.4835 -0.1567 0.5336 3.2359 0.8059 1.6159 3.2359 8 8 8 8 8 8 8 8 8 8 8 5 5 8 18 21 24 24 25 26 27 28 8 22 18 21 22 25 26 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 615 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3180000000000000000000000000000162C0000030000000000000000001C000001F00040000000C8CE19E16308693100400A903A5725202820800262200289821FE6CDA0D663A84B59F9639A8E6C6198AE9C7BFD4120E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2,2-diallylpyrrolidin-1-yl)-[5-[[3-(trifluoromethyl)phenoxy]methyl]isoxazol-3-yl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2,2-bis(prop-2-enyl)-1-pyrrolidinyl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-3-isoxazolyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2,2-diallylpyrrolidino)-[5-[[3-(trifluoromethyl)phenoxy]methyl]isoxazol-3-yl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23F3N2O3/c1-3-9-21(10-4-2)11-6-12-27(21)20(28)19-14-18(30-26-19)15-29-17-8-5-7-16(13-17)22(23,24)25/h3-5,7-8,13-14H,1-2,6,9-12,15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WBRGPVDXYGZQNI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.16607709 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23F3N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCC1(CCCN1C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(F)(F)F)CC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCC1(CCCN1C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(F)(F)F)CC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.16607709 30 0 0 0 0 0 0 0 1 -1