3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid

C11H9F3N4O2 — CID 168838990

IUPAC3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid
SMILES[C-]#[N+]c1ccnc(N2CCC(F)(C(=O)O)C(F)(F)C2)n1
InChIInChI=1S/C11H9F3N4O2/c1-15-7-2-4-16-9(17-7)18-5-3-10(12,8(19)20)11(13,14)6-18/h2,4H,3,5-6H2,(H,19,20)
InChIKeyMHFBUMKGIWGMHB-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.67
Rot. Bonds2

About 3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid

3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid (PubChem CID 168838990) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid
PubChem CID168838990
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid
SMILES[C-]#[N+]c1ccnc(N2CCC(F)(C(=O)O)C(F)(F)C2)n1
InChIInChI=1S/C11H9F3N4O2/c1-15-7-2-4-16-9(17-7)18-5-3-10(12,8(19)20)11(13,14)6-18/h2,4H,3,5-6H2,(H,19,20)
InChIKeyMHFBUMKGIWGMHB-UHFFFAOYSA-N
XLogP1.67
TPSA70.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of 3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid (CID 168838990) is 3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid is [C-]#[N+]c1ccnc(N2CCC(F)(C(=O)O)C(F)(F)C2)n1.
What is the InChIKey of 3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid?
The InChIKey is MHFBUMKGIWGMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c1-15-7-2-4-16-9(17-7)18-5-3-10(12,8(19)20)11(13,14)6-18/h2,4H,3,5-6H2,(H,19,20).
What are the key properties of 3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid?
3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 286.21 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trifluoro-1-(4-isocyanopyrimidin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 168838990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).