73333 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 9 9 8 7 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 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 29 29 29 27 28 17 7 8 9 11 12 17 17 22 49 10 30 31 11 32 33 12 34 35 13 36 37 38 39 40 41 14 42 43 15 16 44 18 20 19 21 23 45 24 46 25 47 26 48 29 50 51 27 52 28 53 27 54 28 55 56 57 58 1 1 2 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 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 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 8.9282 5.4641 4.5981 3.732 3.732 2.866 3.732 4.5981 2.866 4.5981 4.5981 2.866 4.5981 5.4641 6.3301 5.4641 3.732 6.3301 6.3301 7.1962 4.5981 2.866 7.1962 6.3301 8.0622 4.5981 8.0622 5.4641 2 3.52 3.1215 5.2087 4.8101 2.654 2.2554 4.8101 5.2087 4.8101 5.2087 2.2554 2.654 4.386 3.9875 5.4641 5.7932 6.8671 7.1962 4.0611 2.3291 3.0781 3.4766 7.1962 6.8671 8.5991 4.0611 1.69 1.4631 2.31 0 6 -4.5 -1 -3 -4.5 -0 -1.5 -1.5 0.5 -2.5 -2.5 1.5 2 1.5 3 -4 0.5 3.5 2 3.5 -5.5 0 4.5 1.5 4.5 0.5 5 -6 0.5826 -0.1077 -1.6077 -0.9174 -0.9174 -1.6077 -0.0826 0.6077 -3.0826 -2.3923 -2.3923 -3.0826 2.0826 1.3923 1.38 0.19 3.19 2.62 3.19 -4.19 -6.0826 -5.3923 -0.62 4.81 1.81 4.81 -5.4631 -6.31 -6.5369 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 18 19 20 21 23 24 25 26 18 20 19 21 23 24 25 26 27 28 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 461 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B21800000000000000000000000000000000000003C6080000000000000014000001F00100000000D00C1180C330083C000008802204210000200002000000888800800888860228091109420002896028888071080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4,4-bis(4-fluorophenyl)butyl]-N-ethyl-piperazine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4,4-bis(4-fluorophenyl)butyl]-N-ethyl-1-piperazinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4,4-bis(4-fluorophenyl)butyl]-<I>N</I>-ethylpiperazine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4,4-bis(4-fluorophenyl)butyl]-N-ethylpiperazine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4,4-bis(4-fluorophenyl)butyl]-N-ethyl-piperazine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4,4-bis(4-fluorophenyl)butyl]-N-ethyl-piperazine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NNAIYOXJNVGUOM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.22786888 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H29F2N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCNC(=O)N1CCN(CC1)CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCNC(=O)N1CCN(CC1)CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.22786888 29 0 0 0 0 0 0 0 1 -1