1-(4-carbamoylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C13H15F3N4O5 — CID 175877467

IUPAC1-(4-carbamoylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccnc(N2CCC(C(=O)O)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N4O3.C2HF3O2/c12-9(16)8-1-4-13-11(14-8)15-5-2-7(3-6-15)10(17)18;3-2(4,5)1(6)7/h1,4,7H,2-3,5-6H2,(H2,12,16)(H,17,18);(H,6,7)
InChIKeyUDSANYBENWUMJL-UHFFFAOYSA-N
MW364.28 g/mol
LogP0.51
Rot. Bonds3

About 1-(4-carbamoylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

1-(4-carbamoylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175877467) has the molecular formula C13H15F3N4O5 and a molecular weight of 364.28 g/mol. Its IUPAC name is 1-(4-carbamoylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-carbamoylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID175877467
Molecular FormulaC13H15F3N4O5
Molecular Weight364.28 g/mol
Exact Mass364.10
IUPAC Name1-(4-carbamoylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1ccnc(N2CCC(C(=O)O)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N4O3.C2HF3O2/c12-9(16)8-1-4-13-11(14-8)15-5-2-7(3-6-15)10(17)18;3-2(4,5)1(6)7/h1,4,7H,2-3,5-6H2,(H2,12,16)(H,17,18);(H,6,7)
InChIKeyUDSANYBENWUMJL-UHFFFAOYSA-N
XLogP0.51
TPSA146.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamoylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-carbamoylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175877467) is 1-(4-carbamoylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-carbamoylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-carbamoylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is NC(=O)c1ccnc(N2CCC(C(=O)O)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-carbamoylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UDSANYBENWUMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3.C2HF3O2/c12-9(16)8-1-4-13-11(14-8)15-5-2-7(3-6-15)10(17)18;3-2(4,5)1(6)7/h1,4,7H,2-3,5-6H2,(H2,12,16)(H,17,18);(H,6,7).
What are the key properties of 1-(4-carbamoylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
1-(4-carbamoylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 364.28 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamoylpyrimidin-2-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175877467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).