2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;2-bromoacetic acid;1-bromo-3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-2-one;tert-butyl N-(azetidin-3-yl)carbamate;tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine

C92H117Br2F12N17O9 — CID 162189009

About 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;2-bromoacetic acid;1-bromo-3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-2-one;tert-butyl N-(azetidin-3-yl)carbamate;tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine

2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;2-bromoacetic acid;1-bromo-3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-2-one;tert-butyl N-(azetidin-3-yl)carbamate;tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine (PubChem CID 162189009) has the molecular formula C92H117Br2F12N17O9 and a molecular weight of 1992.84 g/mol. Its IUPAC name is 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;2-bromoacetic acid;1-bromo-3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-2-one;tert-butyl N-(azetidin-3-yl)carbamate;tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine.

Molecular Properties

• Compound Name: 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;2-bromoacetic acid;1-bromo-3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-2-one;tert-butyl N-(azetidin-3-yl)carbamate;tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
• PubChem CID: 162189009
• Molecular Formula: C92H117Br2F12N17O9
• Molecular Weight: 1992.84 g/mol
• Exact Mass: 1989.74
• IUPAC Name: 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;2-bromoacetic acid;1-bromo-3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-2-one;tert-butyl N-(azetidin-3-yl)carbamate;tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
• SMILES: CC(C)(C)OC(=O)NC1CNC1.C[C@H]1C[C@@H](CC(=O)CBr)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)CN2CC(N)C2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)CN2CC(NC(=O)OC(C)(C)C)C2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.O=C(O)CBr
• InChI: InChI=1S/C26H34F3N5O3.C21H26F3N5O.C19H20BrF3N2O.C16H18F3N3.C8H16N2O2.C2H3BrO2/c1-16-10-17(31-22(35)15-33-12-18(13-33)32-24(36)37-25(2,3)4)14-34(11-16)21-8-7-20(26(27,28)29)23-19(21)6-5-9-30-23;1-13-7-15(27-19(30)12-28-9-14(25)10-28)11-29(8-13)18-5-4-17(21(22,23)24)20-16(18)3-2-6-26-20;1-12-7-13(8-14(26)9-20)11-25(10-12)17-5-4-16(19(21,22)23)18-15(17)3-2-6-24-18;1-10-7-11(20)9-22(8-10)14-5-4-13(16(17,18)19)15-12(14)3-2-6-21-15;1-8(2,3)12-7(11)10-6-4-9-5-6;3-1-2(4)5/h5-9,16-18H,10-15H2,1-4H3,(H,31,35)(H,32,36);2-6,13-15H,7-12,25H2,1H3,(H,27,30);2-6,12-13H,7-11H2,1H3;2-6,10-11H,7-9,20H2,1H3;6,9H,4-5H2,1-3H3,(H,10,11);1H2,(H,4,5)/t16-,17+;13-,15+;12-,13-;10-,11+;;/m0000../s1
• InChIKey: ZQAWEKFCFOTPNG-OYFUNLLISA-N
• XLogP: 15.47
• TPSA: 324.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1992.84
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;2-bromoacetic acid;1-bromo-3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-2-one;tert-butyl N-(azetidin-3-yl)carbamate;tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine?

The IUPAC name of 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;2-bromoacetic acid;1-bromo-3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-2-one;tert-butyl N-(azetidin-3-yl)carbamate;tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine (CID 162189009) is 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;2-bromoacetic acid;1-bromo-3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-2-one;tert-butyl N-(azetidin-3-yl)carbamate;tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine.

What is the SMILES notation for 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;2-bromoacetic acid;1-bromo-3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-2-one;tert-butyl N-(azetidin-3-yl)carbamate;tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine?

The canonical SMILES for 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;2-bromoacetic acid;1-bromo-3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-2-one;tert-butyl N-(azetidin-3-yl)carbamate;tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine is CC(C)(C)OC(=O)NC1CNC1.C[C@H]1C[C@@H](CC(=O)CBr)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)CN2CC(N)C2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)CN2CC(NC(=O)OC(C)(C)C)C2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.O=C(O)CBr.

What is the InChIKey of 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;2-bromoacetic acid;1-bromo-3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-2-one;tert-butyl N-(azetidin-3-yl)carbamate;tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine?

The InChIKey is ZQAWEKFCFOTPNG-OYFUNLLISA-N. The full InChI is InChI=1S/C26H34F3N5O3.C21H26F3N5O.C19H20BrF3N2O.C16H18F3N3.C8H16N2O2.C2H3BrO2/c1-16-10-17(31-22(35)15-33-12-18(13-33)32-24(36)37-25(2,3)4)14-34(11-16)21-8-7-20(26(27,28)29)23-19(21)6-5-9-30-23;1-13-7-15(27-19(30)12-28-9-14(25)10-28)11-29(8-13)18-5-4-17(21(22,23)24)20-16(18)3-2-6-26-20;1-12-7-13(8-14(26)9-20)11-25(10-12)17-5-4-16(19(21,22)23)18-15(17)3-2-6-24-18;1-10-7-11(20)9-22(8-10)14-5-4-13(16(17,18)19)15-12(14)3-2-6-21-15;1-8(2,3)12-7(11)10-6-4-9-5-6;3-1-2(4)5/h5-9,16-18H,10-15H2,1-4H3,(H,31,35)(H,32,36);2-6,13-15H,7-12,25H2,1H3,(H,27,30);2-6,12-13H,7-11H2,1H3;2-6,10-11H,7-9,20H2,1H3;6,9H,4-5H2,1-3H3,(H,10,11);1H2,(H,4,5)/t16-,17+;13-,15+;12-,13-;10-,11+;;/m0000../s1.

What are the key properties of 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;2-bromoacetic acid;1-bromo-3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-2-one;tert-butyl N-(azetidin-3-yl)carbamate;tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine?

2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;2-bromoacetic acid;1-bromo-3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-2-one;tert-butyl N-(azetidin-3-yl)carbamate;tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine has a molecular weight of 1992.84 g/mol, XLogP of 15.47, 16 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;2-bromoacetic acid;1-bromo-3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propan-2-one;tert-butyl N-(azetidin-3-yl)carbamate;tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine is sourced from PubChem (CID 162189009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).