55845339 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 59 16 9 9 8 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 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 6 -1 9 1 1 1 2 3 4 5 6 7 8 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 23 23 24 24 24 25 26 27 27 28 29 30 30 31 31 31 32 32 32 33 26 27 19 29 15 16 9 9 13 14 16 25 11 12 15 34 13 35 36 14 37 38 39 40 41 42 17 18 19 20 21 22 30 29 43 25 44 28 45 24 31 32 46 27 47 48 26 28 49 50 51 33 33 52 53 54 55 56 57 58 59 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 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 59 5.4641 8.9282 12.3923 8.0622 9.7942 8.0622 6.3301 8.9282 7.1962 8.9282 8.0622 9.7942 8.0622 9.7942 8.9282 8.9282 9.7942 8.0622 9.7942 10.6603 8.0622 7.1962 2.866 3.732 7.1962 6.3301 4.5981 6.3301 11.5263 10.6603 2 2.866 11.5263 9.4651 7.4516 7.8501 10.0063 10.4048 7.8501 7.4516 10.4048 10.0063 10.6603 8.5991 7.1962 2.866 4.1306 3.3335 4.1996 4.9966 5.7932 10.6603 2.31 1.4631 1.69 2.246 2.866 3.486 12.0632 3.25 -4.75 -2.75 -3.25 1.75 4.75 4.75 0.25 4.25 -1.75 -1.25 -1.25 -0.25 -0.25 -2.75 1.25 -3.25 1.75 -4.25 -2.75 2.75 1.25 2.75 3.25 3.25 2.75 2.75 1.75 -3.25 -4.75 3.25 1.75 -4.25 -2.06 -1.1423 -1.8326 -1.8326 -1.1423 0.3326 -0.3577 -0.3577 0.3326 -2.13 3.06 0.63 3.37 3.725 3.725 2.275 2.275 1.44 -5.37 3.7869 3.56 2.7131 1.75 1.13 1.75 -4.56 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 18 19 20 21 22 25 26 29 30 19 20 21 22 30 29 25 28 26 28 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 696 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B39804000000000000000000000000000000000003C6080000000000000014000001F04040000000D0CC5D80CB2C1831040088902A5525300820000240A1028881D0864CA082032A09591842108608600A8C9871C88C08E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2,5-difluorophenyl)-[1-(4-isopentylsulfanyl-3-nitro-benzoyl)-4-piperidyl]methanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2,5-difluorophenyl)-[1-[[4-(3-methylbutylthio)-3-nitrophenyl]-oxomethyl]-4-piperidinyl]methanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2,5-difluorophenyl)-[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]methanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2,5-difluorophenyl)-[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]methanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2,5-bis(fluoranyl)phenyl]-[1-[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonylpiperidin-4-yl]methanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2,5-difluorophenyl)-[1-[4-(isoamylthio)-3-nitro-benzoyl]-4-piperidyl]methanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H26F2N2O4S/c1-15(2)9-12-33-22-6-3-17(13-21(22)28(31)32)24(30)27-10-7-16(8-11-27)23(29)19-14-18(25)4-5-20(19)26/h3-6,13-16H,7-12H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BAQIYNTWPKHTCP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.15813481 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H26F2N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCC(CC2)C(=O)C3=C(C=CC(=C3)F)F)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCC(CC2)C(=O)C3=C(C=CC(=C3)F)F)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.15813481 33 0 0 0 0 0 0 0 1 -1