tert-butyl N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;iodomethane;methane;dihydrochloride

C64H88Cl2F9IN8O4 — CID 158647062

IUPACtert-butyl N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;iodomethane;methane;dihydrochloride
SMILESC.C.CI.CN[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](CC(=O)OC(C)(C)C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.Cl.Cl
InChIInChI=1S/C22H28F3N3O2.C22H27F3N2O2.C17H20F3N3.CH3I.2CH4.2ClH/c1-14-11-15(27(5)20(29)30-21(2,3)4)13-28(12-14)18-9-8-17(22(23,24)25)19-16(18)7-6-10-26-19;1-14-10-15(11-19(28)29-21(2,3)4)13-27(12-14)18-8-7-17(22(23,24)25)20-16(18)6-5-9-26-20;1-11-8-12(21-2)10-23(9-11)15-6-5-14(17(18,19)20)16-13(15)4-3-7-22-16;1-2;;;;/h6-10,14-15H,11-13H2,1-5H3;5-9,14-15H,10-13H2,1-4H3;3-7,11-12,21H,8-10H2,1-2H3;1H3;2*1H4;2*1H/t14-,15+;14-,15-;11-,12+;;;;;/m000...../s1
InChIKeyIFPGMRJBBDFCHK-UHUQDFGCSA-N
MW1402.25 g/mol
LogP17.64
Rot. Bonds7

About tert-butyl N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;iodomethane;methane;dihydrochloride

tert-butyl N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;iodomethane;methane;dihydrochloride (PubChem CID 158647062) has the molecular formula C64H88Cl2F9IN8O4 and a molecular weight of 1402.25 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;iodomethane;methane;dihydrochloride.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;iodomethane;methane;dihydrochloride
PubChem CID158647062
Molecular FormulaC64H88Cl2F9IN8O4
Molecular Weight1402.25 g/mol
Exact Mass1400.52
IUPAC Nametert-butyl N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;iodomethane;methane;dihydrochloride
SMILESC.C.CI.CN[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](CC(=O)OC(C)(C)C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.Cl.Cl
InChIInChI=1S/C22H28F3N3O2.C22H27F3N2O2.C17H20F3N3.CH3I.2CH4.2ClH/c1-14-11-15(27(5)20(29)30-21(2,3)4)13-28(12-14)18-9-8-17(22(23,24)25)19-16(18)7-6-10-26-19;1-14-10-15(11-19(28)29-21(2,3)4)13-27(12-14)18-8-7-17(22(23,24)25)20-16(18)6-5-9-26-20;1-11-8-12(21-2)10-23(9-11)15-6-5-14(17(18,19)20)16-13(15)4-3-7-22-16;1-2;;;;/h6-10,14-15H,11-13H2,1-5H3;5-9,14-15H,10-13H2,1-4H3;3-7,11-12,21H,8-10H2,1-2H3;1H3;2*1H4;2*1H/t14-,15+;14-,15-;11-,12+;;;;;/m000...../s1
InChIKeyIFPGMRJBBDFCHK-UHUQDFGCSA-N
XLogP17.64
TPSA116.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.25
LogP ≤ 517.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;iodomethane;methane;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;iodomethane;methane;dihydrochloride?
The IUPAC name of tert-butyl N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;iodomethane;methane;dihydrochloride (CID 158647062) is tert-butyl N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;iodomethane;methane;dihydrochloride.
What is the SMILES notation for tert-butyl N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;iodomethane;methane;dihydrochloride?
The canonical SMILES for tert-butyl N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;iodomethane;methane;dihydrochloride is C.C.CI.CN[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](CC(=O)OC(C)(C)C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](N(C)C(=O)OC(C)(C)C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.Cl.Cl.
What is the InChIKey of tert-butyl N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;iodomethane;methane;dihydrochloride?
The InChIKey is IFPGMRJBBDFCHK-UHUQDFGCSA-N. The full InChI is InChI=1S/C22H28F3N3O2.C22H27F3N2O2.C17H20F3N3.CH3I.2CH4.2ClH/c1-14-11-15(27(5)20(29)30-21(2,3)4)13-28(12-14)18-9-8-17(22(23,24)25)19-16(18)7-6-10-26-19;1-14-10-15(11-19(28)29-21(2,3)4)13-27(12-14)18-8-7-17(22(23,24)25)20-16(18)6-5-9-26-20;1-11-8-12(21-2)10-23(9-11)15-6-5-14(17(18,19)20)16-13(15)4-3-7-22-16;1-2;;;;/h6-10,14-15H,11-13H2,1-5H3;5-9,14-15H,10-13H2,1-4H3;3-7,11-12,21H,8-10H2,1-2H3;1H3;2*1H4;2*1H/t14-,15+;14-,15-;11-,12+;;;;;/m000...../s1.
What are the key properties of tert-butyl N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;iodomethane;methane;dihydrochloride?
tert-butyl N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;iodomethane;methane;dihydrochloride has a molecular weight of 1402.25 g/mol, XLogP of 17.64, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;tert-butyl 2-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetate;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;iodomethane;methane;dihydrochloride is sourced from PubChem (CID 158647062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).