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

C20H22F3N3O6 — CID 171687944

IUPAC1-(furan-3-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN(Cc1cccnc1)C1CCN(C(=O)c2ccoc2)C(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O4.C2HF3O2/c1-20(11-13-3-2-6-19-10-13)15-4-7-21(16(9-15)18(23)24)17(22)14-5-8-25-12-14;3-2(4,5)1(6)7/h2-3,5-6,8,10,12,15-16H,4,7,9,11H2,1H3,(H,23,24);(H,6,7)
InChIKeyQEIGCQUSUFPLID-UHFFFAOYSA-N
MW457.41 g/mol
LogP2.50
Rot. Bonds5

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

1-(furan-3-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 171687944) has the molecular formula C20H22F3N3O6 and a molecular weight of 457.41 g/mol. Its IUPAC name is 1-(furan-3-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(furan-3-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID171687944
Molecular FormulaC20H22F3N3O6
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Name1-(furan-3-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN(Cc1cccnc1)C1CCN(C(=O)c2ccoc2)C(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O4.C2HF3O2/c1-20(11-13-3-2-6-19-10-13)15-4-7-21(16(9-15)18(23)24)17(22)14-5-8-25-12-14;3-2(4,5)1(6)7/h2-3,5-6,8,10,12,15-16H,4,7,9,11H2,1H3,(H,23,24);(H,6,7)
InChIKeyQEIGCQUSUFPLID-UHFFFAOYSA-N
XLogP2.50
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 171688622
1-(furan-2-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 155856159
4-[methyl(pyridin-3-ylmethyl)amino]-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 131657853
[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 171693486
(2R,4S)-4-[methyl(pyridin-3-ylmethyl)amino]-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 124521604
[(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 171672662
8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171697046
4-[methyl(pyridin-3-ylmethyl)amino]-1-propylsulfonylpiperidine-2-carboxylic acid
CID 134073770
(2R,4R)-1-[(5-methylfuran-2-yl)methyl]-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid
CID 97415912
furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155849489
N-methyl-N-(pyridin-3-ylmethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155828216
(2R)-1-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922741

Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(furan-3-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 171687944) is 1-(furan-3-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(furan-3-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(furan-3-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is CN(Cc1cccnc1)C1CCN(C(=O)c2ccoc2)C(C(=O)O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(furan-3-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QEIGCQUSUFPLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4.C2HF3O2/c1-20(11-13-3-2-6-19-10-13)15-4-7-21(16(9-15)18(23)24)17(22)14-5-8-25-12-14;3-2(4,5)1(6)7/h2-3,5-6,8,10,12,15-16H,4,7,9,11H2,1H3,(H,23,24);(H,6,7).
What are the key properties of 1-(furan-3-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
1-(furan-3-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 457.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-carbonyl)-4-[methyl(pyridin-3-ylmethyl)amino]piperidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171687944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).