2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol;2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]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]-2,2,6,6-tetramethylpiperidin-4-amine;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]-N,N,N'-trimethylethane-1,2-diamine;methane

C133H174F20N14O9 — CID 159810624

IUPAC2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol;2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]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]-2,2,6,6-tetramethylpiperidin-4-amine;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]-N,N,N'-trimethylethane-1,2-diamine;methane
SMILESC.C.C.C.CC1(C)CC(NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC(C)(C)N1.CN(C)CCN(C)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1.OCCN1CCN(CCCNC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC1.OCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1.OCCOCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1
InChIInChI=1S/C29H38F4N4O2.C29H37F4N3O.C25H31F4N3O.C24H28F4N2O3.C22H24F4N2O2.4CH4/c30-22-5-2-20(3-6-22)27-24-8-7-23(19-34-10-1-11-36-12-14-37(15-13-36)16-17-38)39-28(24)25-18-21(29(31,32)33)4-9-26(25)35-27;1-27(2)14-20(15-28(3,4)36-27)34-16-21-10-11-22-25(17-5-8-19(30)9-6-17)35-24-12-7-18(29(31,32)33)13-23(24)26(22)37-21;1-31(2)12-13-32(3)15-19-9-10-20-23(16-4-7-18(26)8-5-16)30-22-11-6-17(25(27,28)29)14-21(22)24(20)33-19;25-17-4-1-15(2-5-17)22-19-7-6-18(14-29-9-11-32-12-10-31)33-23(19)20-13-16(24(26,27)28)3-8-21(20)30-22;23-15-4-1-13(2-5-15)20-17-7-6-16(12-27-9-10-29)30-21(17)18-11-14(22(24,25)26)3-8-19(18)28-20;;;;/h2-6,9,18,23-24,27-28,34-35,38H,1,7-8,10-17,19H2;5-9,12-13,20-22,25-26,34-36H,10-11,14-16H2,1-4H3;4-8,11,14,19-20,23-24,30H,9-10,12-13,15H2,1-3H3;1-5,8,13,18-19,22-23,29-31H,6-7,9-12,14H2;1-5,8,11,16-17,20-21,27-29H,6-7,9-10,12H2;4*1H4/t23-,24+,27+,28+;21-,22+,25+,26+;19-,20+,23+,24+;18-,19+,22+,23+;16-,17+,20+,21+;;;;/m11111..../s1
InChIKeyNKYZXAULLGZTOD-JYPAJSBESA-N
MW2492.90 g/mol
LogP27.94
Rot. Bonds32

About 2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol;2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]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]-2,2,6,6-tetramethylpiperidin-4-amine;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]-N,N,N'-trimethylethane-1,2-diamine;methane

2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol;2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]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]-2,2,6,6-tetramethylpiperidin-4-amine;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]-N,N,N'-trimethylethane-1,2-diamine;methane (PubChem CID 159810624) has the molecular formula C133H174F20N14O9 and a molecular weight of 2492.90 g/mol. Its IUPAC name is 2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol;2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]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]-2,2,6,6-tetramethylpiperidin-4-amine;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]-N,N,N'-trimethylethane-1,2-diamine;methane.

Molecular Properties

Compound Name2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol;2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]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]-2,2,6,6-tetramethylpiperidin-4-amine;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]-N,N,N'-trimethylethane-1,2-diamine;methane
PubChem CID159810624
Molecular FormulaC133H174F20N14O9
Molecular Weight2492.90 g/mol
Exact Mass2491.33
IUPAC Name2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol;2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]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]-2,2,6,6-tetramethylpiperidin-4-amine;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]-N,N,N'-trimethylethane-1,2-diamine;methane
SMILESC.C.C.C.CC1(C)CC(NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC(C)(C)N1.CN(C)CCN(C)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1.OCCN1CCN(CCCNC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC1.OCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1.OCCOCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1
InChIInChI=1S/C29H38F4N4O2.C29H37F4N3O.C25H31F4N3O.C24H28F4N2O3.C22H24F4N2O2.4CH4/c30-22-5-2-20(3-6-22)27-24-8-7-23(19-34-10-1-11-36-12-14-37(15-13-36)16-17-38)39-28(24)25-18-21(29(31,32)33)4-9-26(25)35-27;1-27(2)14-20(15-28(3,4)36-27)34-16-21-10-11-22-25(17-5-8-19(30)9-6-17)35-24-12-7-18(29(31,32)33)13-23(24)26(22)37-21;1-31(2)12-13-32(3)15-19-9-10-20-23(16-4-7-18(26)8-5-16)30-22-11-6-17(25(27,28)29)14-21(22)24(20)33-19;25-17-4-1-15(2-5-17)22-19-7-6-18(14-29-9-11-32-12-10-31)33-23(19)20-13-16(24(26,27)28)3-8-21(20)30-22;23-15-4-1-13(2-5-15)20-17-7-6-16(12-27-9-10-29)30-21(17)18-11-14(22(24,25)26)3-8-19(18)28-20;;;;/h2-6,9,18,23-24,27-28,34-35,38H,1,7-8,10-17,19H2;5-9,12-13,20-22,25-26,34-36H,10-11,14-16H2,1-4H3;4-8,11,14,19-20,23-24,30H,9-10,12-13,15H2,1-3H3;1-5,8,13,18-19,22-23,29-31H,6-7,9-12,14H2;1-5,8,11,16-17,20-21,27-29H,6-7,9-10,12H2;4*1H4/t23-,24+,27+,28+;21-,22+,25+,26+;19-,20+,23+,24+;18-,19+,22+,23+;16-,17+,20+,21+;;;;/m11111..../s1
InChIKeyNKYZXAULLGZTOD-JYPAJSBESA-N
XLogP27.94
TPSA249.33 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms176
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002492.90
LogP ≤ 527.94
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol;2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]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]-2,2,6,6-tetramethylpiperidin-4-amine;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]-N,N,N'-trimethylethane-1,2-diamine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol;2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]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]-2,2,6,6-tetramethylpiperidin-4-amine;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]-N,N,N'-trimethylethane-1,2-diamine;methane?
The IUPAC name of 2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol;2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]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]-2,2,6,6-tetramethylpiperidin-4-amine;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]-N,N,N'-trimethylethane-1,2-diamine;methane (CID 159810624) is 2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol;2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]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]-2,2,6,6-tetramethylpiperidin-4-amine;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]-N,N,N'-trimethylethane-1,2-diamine;methane.
What is the SMILES notation for 2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol;2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]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]-2,2,6,6-tetramethylpiperidin-4-amine;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]-N,N,N'-trimethylethane-1,2-diamine;methane?
The canonical SMILES for 2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol;2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]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]-2,2,6,6-tetramethylpiperidin-4-amine;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]-N,N,N'-trimethylethane-1,2-diamine;methane is C.C.C.C.CC1(C)CC(NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC(C)(C)N1.CN(C)CCN(C)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1.OCCN1CCN(CCCNC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC1.OCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1.OCCOCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(F)cc1.
What is the InChIKey of 2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol;2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]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]-2,2,6,6-tetramethylpiperidin-4-amine;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]-N,N,N'-trimethylethane-1,2-diamine;methane?
The InChIKey is NKYZXAULLGZTOD-JYPAJSBESA-N. The full InChI is InChI=1S/C29H38F4N4O2.C29H37F4N3O.C25H31F4N3O.C24H28F4N2O3.C22H24F4N2O2.4CH4/c30-22-5-2-20(3-6-22)27-24-8-7-23(19-34-10-1-11-36-12-14-37(15-13-36)16-17-38)39-28(24)25-18-21(29(31,32)33)4-9-26(25)35-27;1-27(2)14-20(15-28(3,4)36-27)34-16-21-10-11-22-25(17-5-8-19(30)9-6-17)35-24-12-7-18(29(31,32)33)13-23(24)26(22)37-21;1-31(2)12-13-32(3)15-19-9-10-20-23(16-4-7-18(26)8-5-16)30-22-11-6-17(25(27,28)29)14-21(22)24(20)33-19;25-17-4-1-15(2-5-17)22-19-7-6-18(14-29-9-11-32-12-10-31)33-23(19)20-13-16(24(26,27)28)3-8-21(20)30-22;23-15-4-1-13(2-5-15)20-17-7-6-16(12-27-9-10-29)30-21(17)18-11-14(22(24,25)26)3-8-19(18)28-20;;;;/h2-6,9,18,23-24,27-28,34-35,38H,1,7-8,10-17,19H2;5-9,12-13,20-22,25-26,34-36H,10-11,14-16H2,1-4H3;4-8,11,14,19-20,23-24,30H,9-10,12-13,15H2,1-3H3;1-5,8,13,18-19,22-23,29-31H,6-7,9-12,14H2;1-5,8,11,16-17,20-21,27-29H,6-7,9-10,12H2;4*1H4/t23-,24+,27+,28+;21-,22+,25+,26+;19-,20+,23+,24+;18-,19+,22+,23+;16-,17+,20+,21+;;;;/m11111..../s1.
What are the key properties of 2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol;2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]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]-2,2,6,6-tetramethylpiperidin-4-amine;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]-N,N,N'-trimethylethane-1,2-diamine;methane?
2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol;2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]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]-2,2,6,6-tetramethylpiperidin-4-amine;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]-N,N,N'-trimethylethane-1,2-diamine;methane has a molecular weight of 2492.90 g/mol, XLogP of 27.94, 32 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;2-[2-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethoxy]ethanol;2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]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]-2,2,6,6-tetramethylpiperidin-4-amine;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]-N,N,N'-trimethylethane-1,2-diamine;methane is sourced from PubChem (CID 159810624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).