1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C22H23F6N3O8 — CID 155856159

About 1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155856159) has the molecular formula C22H23F6N3O8 and a molecular weight of 571.43 g/mol. Its IUPAC name is 1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155856159
• Molecular Formula: C22H23F6N3O8
• Molecular Weight: 571.43 g/mol
• Exact Mass: 571.14
• IUPAC Name: 1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(Cc1cccnc1)C1CCN(C(=O)c2ccco2)C(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21N3O4.2C2HF3O2/c1-20(12-13-4-2-7-19-11-13)14-6-8-21(15(10-14)18(23)24)17(22)16-5-3-9-25-16;2*3-2(4,5)1(6)7/h2-5,7,9,11,14-15H,6,8,10,12H2,1H3,(H,23,24);2*(H,6,7)
• InChIKey: QJFSKIZYITUBPZ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 161.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.43
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 155856159) is 1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is CN(Cc1cccnc1)C1CCN(C(=O)c2ccco2)C(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QJFSKIZYITUBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4.2C2HF3O2/c1-20(12-13-4-2-7-19-11-13)14-6-8-21(15(10-14)18(23)24)17(22)16-5-3-9-25-16;2*3-2(4,5)1(6)7/h2-5,7,9,11,14-15H,6,8,10,12H2,1H3,(H,23,24);2*(H,6,7).

What are the key properties of 1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155856159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).