1-(4-carbamoylpyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid

C11H11F3N4O3 — CID 175447843

IUPAC1-(4-carbamoylpyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid
SMILESNC(=O)c1ccnc(N2CC(F)C(F)C(C(=O)O)C2F)n1
InChIInChI=1S/C11H11F3N4O3/c12-4-3-18(8(14)6(7(4)13)10(20)21)11-16-2-1-5(17-11)9(15)19/h1-2,4,6-8H,3H2,(H2,15,19)(H,20,21)
InChIKeyRUUCZDFCXSMUTO-UHFFFAOYSA-N
MW304.23 g/mol
LogP0.07
Rot. Bonds3

About 1-(4-carbamoylpyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid

1-(4-carbamoylpyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid (PubChem CID 175447843) has the molecular formula C11H11F3N4O3 and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-(4-carbamoylpyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-carbamoylpyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid
PubChem CID175447843
Molecular FormulaC11H11F3N4O3
Molecular Weight304.23 g/mol
Exact Mass304.08
IUPAC Name1-(4-carbamoylpyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid
SMILESNC(=O)c1ccnc(N2CC(F)C(F)C(C(=O)O)C2F)n1
InChIInChI=1S/C11H11F3N4O3/c12-4-3-18(8(14)6(7(4)13)10(20)21)11-16-2-1-5(17-11)9(15)19/h1-2,4,6-8H,3H2,(H2,15,19)(H,20,21)
InChIKeyRUUCZDFCXSMUTO-UHFFFAOYSA-N
XLogP0.07
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamoylpyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-carbamoylpyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid (CID 175447843) is 1-(4-carbamoylpyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-carbamoylpyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-carbamoylpyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid is NC(=O)c1ccnc(N2CC(F)C(F)C(C(=O)O)C2F)n1.
What is the InChIKey of 1-(4-carbamoylpyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid?
The InChIKey is RUUCZDFCXSMUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O3/c12-4-3-18(8(14)6(7(4)13)10(20)21)11-16-2-1-5(17-11)9(15)19/h1-2,4,6-8H,3H2,(H2,15,19)(H,20,21).
What are the key properties of 1-(4-carbamoylpyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid?
1-(4-carbamoylpyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid has a molecular weight of 304.23 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamoylpyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid is sourced from PubChem (CID 175447843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).