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

C11H9F3N4O2 — CID 175447859

IUPAC1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid
SMILESN#Cc1ccnc(N2CC(F)C(F)C(C(=O)O)C2F)n1
InChIInChI=1S/C11H9F3N4O2/c12-6-4-18(9(14)7(8(6)13)10(19)20)11-16-2-1-5(3-15)17-11/h1-2,6-9H,4H2,(H,19,20)
InChIKeyKKRCXTAWDMBZEO-UHFFFAOYSA-N
MW286.21 g/mol
LogP0.84
Rot. Bonds2

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

1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid (PubChem CID 175447859) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid
PubChem CID175447859
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid
SMILESN#Cc1ccnc(N2CC(F)C(F)C(C(=O)O)C2F)n1
InChIInChI=1S/C11H9F3N4O2/c12-6-4-18(9(14)7(8(6)13)10(19)20)11-16-2-1-5(3-15)17-11/h1-2,6-9H,4H2,(H,19,20)
InChIKeyKKRCXTAWDMBZEO-UHFFFAOYSA-N
XLogP0.84
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 50.84
H-Bond Donors ≤ 51
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-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid (CID 175447859) is 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid is N#Cc1ccnc(N2CC(F)C(F)C(C(=O)O)C2F)n1.
What is the InChIKey of 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid?
The InChIKey is KKRCXTAWDMBZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c12-6-4-18(9(14)7(8(6)13)10(19)20)11-16-2-1-5(3-15)17-11/h1-2,6-9H,4H2,(H,19,20).
What are the key properties of 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid?
1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid has a molecular weight of 286.21 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanopyrimidin-2-yl)-2,4,5-trifluoropiperidine-3-carboxylic acid is sourced from PubChem (CID 175447859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).