bis(2-amino-N-[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(5R)-5-amino-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate;methane;3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C87H106F12N24O9 — CID 157458930

About bis(2-amino-N-[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(5R)-5-amino-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate;methane;3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

bis(2-amino-N-[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(5R)-5-amino-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate;methane;3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 157458930) has the molecular formula C87H106F12N24O9 and a molecular weight of 1859.94 g/mol. Its IUPAC name is bis(2-amino-N-[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(5R)-5-amino-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate;methane;3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: bis(2-amino-N-[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(5R)-5-amino-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate;methane;3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 157458930
• Molecular Formula: C87H106F12N24O9
• Molecular Weight: 1859.94 g/mol
• Exact Mass: 1858.84
• IUPAC Name: bis(2-amino-N-[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(5R)-5-amino-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate;methane;3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: C.CC(C)(C)OC(=O)NC(C(=O)O)C(F)(F)F.CC1(C)C[C@@H](N)CN(c2ccc(C#N)c3nccnc23)C1.CC1(C)C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1.CC1(C)C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1.CC1(C)C[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1
• InChI: InChI=1S/C24H29F3N6O3.2C19H21F3N6O.C16H19N5.C8H12F3NO4.CH4/c1-22(2,3)36-21(35)32-19(24(25,26)27)20(34)31-15-10-23(4,5)13-33(12-15)16-7-6-14(11-28)17-18(16)30-9-8-29-17;2*1-18(2)7-12(27-17(29)16(24)19(20,21)22)9-28(10-18)13-4-3-11(8-23)14-15(13)26-6-5-25-14;1-16(2)7-12(18)9-21(10-16)13-4-3-11(8-17)14-15(13)20-6-5-19-14;1-7(2,3)16-6(15)12-4(5(13)14)8(9,10)11;/h6-9,15,19H,10,12-13H2,1-5H3,(H,31,34)(H,32,35);2*3-6,12,16H,7,9-10,24H2,1-2H3,(H,27,29);3-6,12H,7,9-10,18H2,1-2H3;4H,1-3H3,(H,12,15)(H,13,14);1H4/t15-,19?;2*12-,16?;12-;;/m1111../s1
• InChIKey: BTRQPHHRLBOKFA-MAHYYXJYSA-N
• XLogP: 12.13
• TPSA: 490.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1859.94
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-N-[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(5R)-5-amino-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate;methane;3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of bis(2-amino-N-[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(5R)-5-amino-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate;methane;3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 157458930) is bis(2-amino-N-[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(5R)-5-amino-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate;methane;3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for bis(2-amino-N-[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(5R)-5-amino-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate;methane;3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for bis(2-amino-N-[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(5R)-5-amino-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate;methane;3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C.CC(C)(C)OC(=O)NC(C(=O)O)C(F)(F)F.CC1(C)C[C@@H](N)CN(c2ccc(C#N)c3nccnc23)C1.CC1(C)C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1.CC1(C)C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1.CC1(C)C[C@@H](NC(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1.

What is the InChIKey of bis(2-amino-N-[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(5R)-5-amino-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate;methane;3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is BTRQPHHRLBOKFA-MAHYYXJYSA-N. The full InChI is InChI=1S/C24H29F3N6O3.2C19H21F3N6O.C16H19N5.C8H12F3NO4.CH4/c1-22(2,3)36-21(35)32-19(24(25,26)27)20(34)31-15-10-23(4,5)13-33(12-15)16-7-6-14(11-28)17-18(16)30-9-8-29-17;2*1-18(2)7-12(27-17(29)16(24)19(20,21)22)9-28(10-18)13-4-3-11(8-23)14-15(13)26-6-5-25-14;1-16(2)7-12(18)9-21(10-16)13-4-3-11(8-17)14-15(13)20-6-5-19-14;1-7(2,3)16-6(15)12-4(5(13)14)8(9,10)11;/h6-9,15,19H,10,12-13H2,1-5H3,(H,31,34)(H,32,35);2*3-6,12,16H,7,9-10,24H2,1-2H3,(H,27,29);3-6,12H,7,9-10,18H2,1-2H3;4H,1-3H3,(H,12,15)(H,13,14);1H4/t15-,19?;2*12-,16?;12-;;/m1111../s1.

What are the key properties of bis(2-amino-N-[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(5R)-5-amino-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate;methane;3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

bis(2-amino-N-[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(5R)-5-amino-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate;methane;3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 1859.94 g/mol, XLogP of 12.13, 13 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-amino-N-[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]-3,3,3-trifluoropropanamide);8-[(5R)-5-amino-3,3-dimethylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[3-[[(3R)-1-(8-cyanoquinoxalin-5-yl)-5,5-dimethylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate;methane;3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 157458930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).