About (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-(piperazin-1-ylmethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;N'-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]ethane-1,2-diamine;2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol;N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine;methane
(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-(piperazin-1-ylmethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;N'-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]ethane-1,2-diamine;2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol;N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine;methane (PubChem CID 162053646) has the molecular formula C128H164F20N14O7
and a molecular weight of 2390.77 g/mol. Its IUPAC name is (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-(piperazin-1-ylmethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;N'-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]ethane-1,2-diamine;2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol;N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine;methane.
Frequently Asked Questions
What is the IUPAC name of (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-(piperazin-1-ylmethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;N'-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]ethane-1,2-diamine;2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol;N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine;methane?
The IUPAC name of (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-(piperazin-1-ylmethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;N'-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]ethane-1,2-diamine;2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol;N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine;methane (CID 162053646) is (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-(piperazin-1-ylmethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;N'-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]ethane-1,2-diamine;2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol;N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine;methane.
What is the SMILES notation for (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-(piperazin-1-ylmethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;N'-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]ethane-1,2-diamine;2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol;N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine;methane?
The canonical SMILES for (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-(piperazin-1-ylmethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;N'-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]ethane-1,2-diamine;2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol;N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine;methane is C.C.C.C.C.CCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccc(F)c1.Fc1ccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3O[C@@H](CN4CCNCC4)CC[C@H]32)cc1.Fc1ccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3O[C@@H](CNCCN4CCCCC4)CC[C@H]32)cc1.NCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1.OCCN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC1.
What is the InChIKey of (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-(piperazin-1-ylmethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;N'-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]ethane-1,2-diamine;2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol;N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine;methane?
The InChIKey is YYWNYZBHUIBFJP-GNNGBOAYSA-N. The full InChI is InChI=1S/C27H33F4N3O.C26H31F4N3O2.C24H27F4N3O.C24H28F4N2O2.C22H25F4N3O.5CH4/c28-20-7-4-18(5-8-20)25-22-10-9-21(17-32-12-15-34-13-2-1-3-14-34)35-26(22)23-16-19(27(29,30)31)6-11-24(23)33-25;27-19-4-1-17(2-5-19)24-21-7-6-20(16-33-11-9-32(10-12-33)13-14-34)35-25(21)22-15-18(26(28,29)30)3-8-23(22)31-24;25-17-4-1-15(2-5-17)22-19-7-6-18(14-31-11-9-29-10-12-31)32-23(19)20-13-16(24(26,27)28)3-8-21(20)30-22;1-2-30(10-11-31)14-18-7-8-19-22(15-4-3-5-17(25)12-15)29-21-9-6-16(24(26,27)28)13-20(21)23(19)32-18;23-15-4-1-13(2-5-15)20-17-7-6-16(12-28-10-9-27)30-21(17)18-11-14(22(24,25)26)3-8-19(18)29-20;;;;;/h4-8,11,16,21-22,25-26,32-33H,1-3,9-10,12-15,17H2;1-5,8,15,20-21,24-25,31,34H,6-7,9-14,16H2;1-5,8,13,18-19,22-23,29-30H,6-7,9-12,14H2;3-6,9,12-13,18-19,22-23,29,31H,2,7-8,10-11,14H2,1H3;1-5,8,11,16-17,20-21,28-29H,6-7,9-10,12,27H2;5*1H4/t21-,22+,25+,26+;20-,21+,24+,25+;2*18-,19+,22+,23+;16-,17+,20+,21+;;;;;/m11111...../s1.
What are the key properties of (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-(piperazin-1-ylmethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;N'-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]ethane-1,2-diamine;2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol;N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine;methane?
(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-(piperazin-1-ylmethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;N'-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]ethane-1,2-diamine;2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol;N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine;methane has a molecular weight of 2390.77 g/mol, XLogP of 27.87, 25 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,5R,10bS)-5-(4-fluorophenyl)-2-(piperazin-1-ylmethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;N'-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]ethane-1,2-diamine;2-[[(2R,4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol;2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol;N-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperidin-1-ylethanamine;methane is sourced from PubChem (CID 162053646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).