bis(2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)aniline);N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;deuterio(fluoro)methane;dichloromethane;N,N-diethylethanamine;ethyl acetate;N-ethyl-N-propan-2-ylpropan-2-amine;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;pyridine-4-carbonyl chloride;hydrochloride

C113H158Cl4F17N13O8 — CID 157261278

About bis(2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)aniline);N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;deuterio(fluoro)methane;dichloromethane;N,N-diethylethanamine;ethyl acetate;N-ethyl-N-propan-2-ylpropan-2-amine;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;pyridine-4-carbonyl chloride;hydrochloride

bis(2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)aniline);N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;deuterio(fluoro)methane;dichloromethane;N,N-diethylethanamine;ethyl acetate;N-ethyl-N-propan-2-ylpropan-2-amine;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;pyridine-4-carbonyl chloride;hydrochloride (PubChem CID 157261278) has the molecular formula C113H158Cl4F17N13O8 and a molecular weight of 2292.37 g/mol. Its IUPAC name is bis(2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)aniline);N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;deuterio(fluoro)methane;dichloromethane;N,N-diethylethanamine;ethyl acetate;N-ethyl-N-propan-2-ylpropan-2-amine;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;pyridine-4-carbonyl chloride;hydrochloride.

Molecular Properties

• Compound Name: bis(2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)aniline);N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;deuterio(fluoro)methane;dichloromethane;N,N-diethylethanamine;ethyl acetate;N-ethyl-N-propan-2-ylpropan-2-amine;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;pyridine-4-carbonyl chloride;hydrochloride
• PubChem CID: 157261278
• Molecular Formula: C113H158Cl4F17N13O8
• Molecular Weight: 2292.37 g/mol
• Exact Mass: 2289.09
• IUPAC Name: bis(2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)aniline);N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;deuterio(fluoro)methane;dichloromethane;N,N-diethylethanamine;ethyl acetate;N-ethyl-N-propan-2-ylpropan-2-amine;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;pyridine-4-carbonyl chloride;hydrochloride
• SMILES: C1CCC2CCCCC2C1.CCN(C(C)C)C(C)C.CCN(CC)CC.CCOC(C)=O.Cl.ClCCl.Nc1cc(C(F)(F)F)ccc1N1CCC[C@H]2CCCC[C@@H]21.Nc1cc(C(F)(F)F)ccc1N1CCC[C@H]2CCCC[C@@H]21.O=C(Cl)c1ccncc1.O=C(Nc1cc(C(F)(F)F)ccc1N1CCC[C@H]2CCCC[C@@H]21)c1ccncc1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1F.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC[C@H]2CCCC[C@@H]21.[2H]CF
• InChI: InChI=1S/C22H24F3N3O.C16H19F3N2O2.2C16H21F3N2.C10H18.C8H19N.C7H3F4NO2.C6H4ClNO.C6H15N.C4H8O2.CH2Cl2.CH3F.ClH/c23-22(24,25)17-7-8-20(28-13-3-5-15-4-1-2-6-19(15)28)18(14-17)27-21(29)16-9-11-26-12-10-16;17-16(18,19)12-7-8-14(15(10-12)21(22)23)20-9-3-5-11-4-1-2-6-13(11)20;2*17-16(18,19)12-7-8-15(13(20)10-12)21-9-3-5-11-4-1-2-6-14(11)21;1-2-6-10-8-4-3-7-9(10)5-1;1-6-9(7(2)3)8(4)5;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;7-6(9)5-1-3-8-4-2-5;1-4-7(5-2)6-3;1-3-6-4(2)5;2-1-3;1-2;/h7-12,14-15,19H,1-6,13H2,(H,27,29);7-8,10-11,13H,1-6,9H2;2*7-8,10-11,14H,1-6,9,20H2;9-10H,1-8H2;7-8H,6H2,1-5H3;1-3H;1-4H;4-6H2,1-3H3;3H2,1-2H3;1H2;1H3;1H/t15-,19+;11-,13+;2*11-,14+;;;;;;;;;/m1111........./s1/i;;;;;;;;;;;1D
• InChIKey: HZIKWYBWZNJULS-FVKVPMJMSA-N
• XLogP: 33.23
• TPSA: 256.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2292.37
LogP ≤ 5	33.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)aniline);N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;deuterio(fluoro)methane;dichloromethane;N,N-diethylethanamine;ethyl acetate;N-ethyl-N-propan-2-ylpropan-2-amine;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;pyridine-4-carbonyl chloride;hydrochloride?

The IUPAC name of bis(2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)aniline);N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;deuterio(fluoro)methane;dichloromethane;N,N-diethylethanamine;ethyl acetate;N-ethyl-N-propan-2-ylpropan-2-amine;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;pyridine-4-carbonyl chloride;hydrochloride (CID 157261278) is bis(2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)aniline);N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;deuterio(fluoro)methane;dichloromethane;N,N-diethylethanamine;ethyl acetate;N-ethyl-N-propan-2-ylpropan-2-amine;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;pyridine-4-carbonyl chloride;hydrochloride.

What is the SMILES notation for bis(2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)aniline);N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;deuterio(fluoro)methane;dichloromethane;N,N-diethylethanamine;ethyl acetate;N-ethyl-N-propan-2-ylpropan-2-amine;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;pyridine-4-carbonyl chloride;hydrochloride?

The canonical SMILES for bis(2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)aniline);N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;deuterio(fluoro)methane;dichloromethane;N,N-diethylethanamine;ethyl acetate;N-ethyl-N-propan-2-ylpropan-2-amine;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;pyridine-4-carbonyl chloride;hydrochloride is C1CCC2CCCCC2C1.CCN(C(C)C)C(C)C.CCN(CC)CC.CCOC(C)=O.Cl.ClCCl.Nc1cc(C(F)(F)F)ccc1N1CCC[C@H]2CCCC[C@@H]21.Nc1cc(C(F)(F)F)ccc1N1CCC[C@H]2CCCC[C@@H]21.O=C(Cl)c1ccncc1.O=C(Nc1cc(C(F)(F)F)ccc1N1CCC[C@H]2CCCC[C@@H]21)c1ccncc1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1F.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC[C@H]2CCCC[C@@H]21.[2H]CF.

What is the InChIKey of bis(2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)aniline);N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;deuterio(fluoro)methane;dichloromethane;N,N-diethylethanamine;ethyl acetate;N-ethyl-N-propan-2-ylpropan-2-amine;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;pyridine-4-carbonyl chloride;hydrochloride?

The InChIKey is HZIKWYBWZNJULS-FVKVPMJMSA-N. The full InChI is InChI=1S/C22H24F3N3O.C16H19F3N2O2.2C16H21F3N2.C10H18.C8H19N.C7H3F4NO2.C6H4ClNO.C6H15N.C4H8O2.CH2Cl2.CH3F.ClH/c23-22(24,25)17-7-8-20(28-13-3-5-15-4-1-2-6-19(15)28)18(14-17)27-21(29)16-9-11-26-12-10-16;17-16(18,19)12-7-8-14(15(10-12)21(22)23)20-9-3-5-11-4-1-2-6-13(11)20;2*17-16(18,19)12-7-8-15(13(20)10-12)21-9-3-5-11-4-1-2-6-14(11)21;1-2-6-10-8-4-3-7-9(10)5-1;1-6-9(7(2)3)8(4)5;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;7-6(9)5-1-3-8-4-2-5;1-4-7(5-2)6-3;1-3-6-4(2)5;2-1-3;1-2;/h7-12,14-15,19H,1-6,13H2,(H,27,29);7-8,10-11,13H,1-6,9H2;2*7-8,10-11,14H,1-6,9,20H2;9-10H,1-8H2;7-8H,6H2,1-5H3;1-3H;1-4H;4-6H2,1-3H3;3H2,1-2H3;1H2;1H3;1H/t15-,19+;11-,13+;2*11-,14+;;;;;;;;;/m1111........./s1/i;;;;;;;;;;;1D;.

What are the key properties of bis(2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)aniline);N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;deuterio(fluoro)methane;dichloromethane;N,N-diethylethanamine;ethyl acetate;N-ethyl-N-propan-2-ylpropan-2-amine;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;pyridine-4-carbonyl chloride;hydrochloride?

bis(2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)aniline);N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;deuterio(fluoro)methane;dichloromethane;N,N-diethylethanamine;ethyl acetate;N-ethyl-N-propan-2-ylpropan-2-amine;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;pyridine-4-carbonyl chloride;hydrochloride has a molecular weight of 2292.37 g/mol, XLogP of 33.23, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)aniline);N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;deuterio(fluoro)methane;dichloromethane;N,N-diethylethanamine;ethyl acetate;N-ethyl-N-propan-2-ylpropan-2-amine;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;pyridine-4-carbonyl chloride;hydrochloride is sourced from PubChem (CID 157261278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).