1-(azetidin-1-yl)-3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-1-one;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate

C91H114Br2F12N12O11 — CID 158914855

About 1-(azetidin-1-yl)-3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-1-one;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate

1-(azetidin-1-yl)-3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-1-one;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate (PubChem CID 158914855) has the molecular formula C91H114Br2F12N12O11 and a molecular weight of 1939.77 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-1-one;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate.

Molecular Properties

• Compound Name: 1-(azetidin-1-yl)-3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-1-one;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate
• PubChem CID: 158914855
• Molecular Formula: C91H114Br2F12N12O11
• Molecular Weight: 1939.77 g/mol
• Exact Mass: 1936.69
• IUPAC Name: 1-(azetidin-1-yl)-3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-1-one;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate
• SMILES: COC(=O)CBr.COC(=O)CN(C(=O)OC(C)(C)C)[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@@H]1CNC[C@H](NC(=O)OC(C)(C)C)C1.C[C@H]1C[C@@H](CCC(=O)N2CCC2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.FC(F)(F)c1ccc(Br)c2cccnc12
• InChI: InChI=1S/C24H30F3N3O4.C22H26F3N3O.C21H26F3N3O2.C11H22N2O2.C10H5BrF3N.C3H5BrO2/c1-15-11-16(30(14-20(31)33-5)22(32)34-23(2,3)4)13-29(12-15)19-9-8-18(24(25,26)27)21-17(19)7-6-10-28-21;1-15-12-16(5-8-20(29)27-10-3-11-27)14-28(13-15)19-7-6-18(22(23,24)25)21-17(19)4-2-9-26-21;1-13-10-14(26-19(28)29-20(2,3)4)12-27(11-13)17-8-7-16(21(22,23)24)18-15(17)6-5-9-25-18;1-8-5-9(7-12-6-8)13-10(14)15-11(2,3)4;11-8-4-3-7(10(12,13)14)9-6(8)2-1-5-15-9;1-6-3(5)2-4/h6-10,15-16H,11-14H2,1-5H3;2,4,6-7,9,15-16H,3,5,8,10-14H2,1H3;5-9,13-14H,10-12H2,1-4H3,(H,26,28);8-9,12H,5-7H2,1-4H3,(H,13,14);1-5H;2H2,1H3/t2*15-,16+;13-,14+;8-,9+;;/m0000../s1
• InChIKey: JHCKKASVHNUJSM-DQXBSWPNSA-N
• XLogP: 20.68
• TPSA: 252.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1939.77
LogP ≤ 5	20.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-1-one;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate?

The IUPAC name of 1-(azetidin-1-yl)-3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-1-one;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate (CID 158914855) is 1-(azetidin-1-yl)-3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-1-one;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate.

What is the SMILES notation for 1-(azetidin-1-yl)-3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-1-one;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate?

The canonical SMILES for 1-(azetidin-1-yl)-3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-1-one;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate is COC(=O)CBr.COC(=O)CN(C(=O)OC(C)(C)C)[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@@H]1CNC[C@H](NC(=O)OC(C)(C)C)C1.C[C@H]1C[C@@H](CCC(=O)N2CCC2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.FC(F)(F)c1ccc(Br)c2cccnc12.

What is the InChIKey of 1-(azetidin-1-yl)-3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-1-one;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate?

The InChIKey is JHCKKASVHNUJSM-DQXBSWPNSA-N. The full InChI is InChI=1S/C24H30F3N3O4.C22H26F3N3O.C21H26F3N3O2.C11H22N2O2.C10H5BrF3N.C3H5BrO2/c1-15-11-16(30(14-20(31)33-5)22(32)34-23(2,3)4)13-29(12-15)19-9-8-18(24(25,26)27)21-17(19)7-6-10-28-21;1-15-12-16(5-8-20(29)27-10-3-11-27)14-28(13-15)19-7-6-18(22(23,24)25)21-17(19)4-2-9-26-21;1-13-10-14(26-19(28)29-20(2,3)4)12-27(11-13)17-8-7-16(21(22,23)24)18-15(17)6-5-9-25-18;1-8-5-9(7-12-6-8)13-10(14)15-11(2,3)4;11-8-4-3-7(10(12,13)14)9-6(8)2-1-5-15-9;1-6-3(5)2-4/h6-10,15-16H,11-14H2,1-5H3;2,4,6-7,9,15-16H,3,5,8,10-14H2,1H3;5-9,13-14H,10-12H2,1-4H3,(H,26,28);8-9,12H,5-7H2,1-4H3,(H,13,14);1-5H;2H2,1H3/t2*15-,16+;13-,14+;8-,9+;;/m0000../s1.

What are the key properties of 1-(azetidin-1-yl)-3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-1-one;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate?

1-(azetidin-1-yl)-3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-1-one;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate has a molecular weight of 1939.77 g/mol, XLogP of 20.68, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azetidin-1-yl)-3-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-1-one;5-bromo-8-(trifluoromethyl)quinoline;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]carbamate;methyl 2-bromoacetate;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate is sourced from PubChem (CID 158914855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).