3045380 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 9 9 9 7 7 7 7 7 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 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 29 13 15 16 6 15 16 18 19 20 21 22 23 10 11 13 30 12 15 31 14 32 33 14 34 35 36 37 38 39 17 18 40 41 42 43 21 44 45 22 46 47 48 49 50 51 24 25 26 52 27 53 28 29 28 54 55 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 9 10 13 11 30 2 1 10 9 12 15 31 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 12.8015 13.5697 11.6141 4.9185 4.4191 5.4132 8.3664 10.2695 3.6095 3.3004 2.8037 2.3064 4.6095 2 4.1095 5.7212 6.6728 7.4148 9.1083 8.576 10.0599 9.5276 11.2211 11.4307 11.9631 12.3823 12.9147 13.1243 12.5919 3.8711 3.0367 3.2176 2.3882 1.6997 2.3699 5.2159 4.5446 1.6898 1.4335 7.162 6.3826 6.9255 7.7049 8.6191 9.3985 8.4907 7.9564 10.1452 10.6795 10.0168 9.2374 10.9707 11.8332 13.3747 13.7143 2.5266 1.3392 1.7584 -0.9942 -2.5266 -2.5257 -1.6362 -1.0215 -0.0431 -0.9942 0.5391 -0.9916 -0.0431 -0.0459 -1.582 -1.5806 -1.2732 -1.9436 -2.3067 -0.6585 -1.9993 -0.3511 -0.7141 0.2636 -1.3846 0.571 -1.0772 -0.0994 1.5488 0.7656 -1.8022 1.0007 0.9992 -1.1196 -1.6083 0.0858 0.5735 0.4909 -0.2979 -0.8923 -0.7253 -2.3245 -2.4916 -2.6875 -2.8546 -0.0443 -0.6358 -2.6134 -2.022 0.0298 0.1968 0.6793 -1.9908 -1.4928 0.0912 8 8 8 8 8 5 5 8 8 8 8 8 8 4 4 5 5 6 9 10 23 23 24 25 26 27 15 16 6 15 16 30 31 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 565 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B81800000000000000000000000000001E2C400003C4000000000162C0001C000001D00080000000D08C11B1431D0870C1000A2022662640092800B2102A01DC800386488886822C0D991942008608802C8C8071080000E80000040000000000000008000000000000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,8S)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,8S)-5-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,8<I>S</I>)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.0<SUP>2,6</SUP>]undeca-2,4-diene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,8S)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,8S)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,8S)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazino]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BNRMWKUVWLKDQJ-CRAIPNDOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.21403034 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H26F3N5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2CN3C(=NN=C3C2C1)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C[C@@H]2CN3C(=NN=C3[C@@H]2C1)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.21403034 29 2 2 0 0 0 0 0 1 -1