2-[3-[2-(3-methylimidazol-4-yl)piperidine-1-carbonyl]-2-oxo-1-pyridinyl]acetic acid;2,2,2-trifluoroacetic acid

C19H21F3N4O6 — CID 138028685

IUPAC2-[3-[2-(3-methylimidazol-4-yl)piperidine-1-carbonyl]-2-oxo-1-pyridinyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCn1cncc1C1CCCCN1C(=O)c1cccn(CC(=O)O)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O4.C2HF3O2/c1-19-11-18-9-14(19)13-6-2-3-8-21(13)17(25)12-5-4-7-20(16(12)24)10-15(22)23;3-2(4,5)1(6)7/h4-5,7,9,11,13H,2-3,6,8,10H2,1H3,(H,22,23);(H,6,7)
InChIKeyPMPDKJSLXPRODK-UHFFFAOYSA-N
MW458.39 g/mol
LogP1.67
Rot. Bonds4

About 2-[3-[2-(3-methylimidazol-4-yl)piperidine-1-carbonyl]-2-oxo-1-pyridinyl]acetic acid;2,2,2-trifluoroacetic acid

2-[3-[2-(3-methylimidazol-4-yl)piperidine-1-carbonyl]-2-oxo-1-pyridinyl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 138028685) has the molecular formula C19H21F3N4O6 and a molecular weight of 458.39 g/mol. Its IUPAC name is 2-[3-[2-(3-methylimidazol-4-yl)piperidine-1-carbonyl]-2-oxo-1-pyridinyl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[2-(3-methylimidazol-4-yl)piperidine-1-carbonyl]-2-oxo-1-pyridinyl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID138028685
Molecular FormulaC19H21F3N4O6
Molecular Weight458.39 g/mol
Exact Mass458.14
IUPAC Name2-[3-[2-(3-methylimidazol-4-yl)piperidine-1-carbonyl]-2-oxo-1-pyridinyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCn1cncc1C1CCCCN1C(=O)c1cccn(CC(=O)O)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O4.C2HF3O2/c1-19-11-18-9-14(19)13-6-2-3-8-21(13)17(25)12-5-4-7-20(16(12)24)10-15(22)23;3-2(4,5)1(6)7/h4-5,7,9,11,13H,2-3,6,8,10H2,1H3,(H,22,23);(H,6,7)
InChIKeyPMPDKJSLXPRODK-UHFFFAOYSA-N
XLogP1.67
TPSA134.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-methylimidazol-4-yl)piperidine-1-carbonyl]-2-oxo-1-pyridinyl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[2-(3-methylimidazol-4-yl)piperidine-1-carbonyl]-2-oxo-1-pyridinyl]acetic acid;2,2,2-trifluoroacetic acid (CID 138028685) is 2-[3-[2-(3-methylimidazol-4-yl)piperidine-1-carbonyl]-2-oxo-1-pyridinyl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[2-(3-methylimidazol-4-yl)piperidine-1-carbonyl]-2-oxo-1-pyridinyl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[2-(3-methylimidazol-4-yl)piperidine-1-carbonyl]-2-oxo-1-pyridinyl]acetic acid;2,2,2-trifluoroacetic acid is Cn1cncc1C1CCCCN1C(=O)c1cccn(CC(=O)O)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[2-(3-methylimidazol-4-yl)piperidine-1-carbonyl]-2-oxo-1-pyridinyl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PMPDKJSLXPRODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4.C2HF3O2/c1-19-11-18-9-14(19)13-6-2-3-8-21(13)17(25)12-5-4-7-20(16(12)24)10-15(22)23;3-2(4,5)1(6)7/h4-5,7,9,11,13H,2-3,6,8,10H2,1H3,(H,22,23);(H,6,7).
What are the key properties of 2-[3-[2-(3-methylimidazol-4-yl)piperidine-1-carbonyl]-2-oxo-1-pyridinyl]acetic acid;2,2,2-trifluoroacetic acid?
2-[3-[2-(3-methylimidazol-4-yl)piperidine-1-carbonyl]-2-oxo-1-pyridinyl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 458.39 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-methylimidazol-4-yl)piperidine-1-carbonyl]-2-oxo-1-pyridinyl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138028685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).