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

C11H9F3N4O2 — CID 162376491

IUPAC1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid
SMILESN#Cc1ccnc(N2CCC(F)(C(=O)O)C(F)(F)C2)n1
InChIInChI=1S/C11H9F3N4O2/c12-10(8(19)20)2-4-18(6-11(10,13)14)9-16-3-1-7(5-15)17-9/h1,3H,2,4,6H2,(H,19,20)
InChIKeyLLSGTPSWALRFQW-UHFFFAOYSA-N
MW286.21 g/mol
LogP0.99
Rot. Bonds2

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

1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid (PubChem CID 162376491) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid
PubChem CID162376491
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid
SMILESN#Cc1ccnc(N2CCC(F)(C(=O)O)C(F)(F)C2)n1
InChIInChI=1S/C11H9F3N4O2/c12-10(8(19)20)2-4-18(6-11(10,13)14)9-16-3-1-7(5-15)17-9/h1,3H,2,4,6H2,(H,19,20)
InChIKeyLLSGTPSWALRFQW-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 2777795
1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic Acid
CID 2777798
1-(4-Methylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 23607535
N-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 46175306
1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbaldehyde
CID 64586079
2-[4-Hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid
CID 67365463
3-[4-(Trifluoromethyl)pyrimidin-2-yl]propanoic acid
CID 71301531
1-[6-(Trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 75466422
Ethyl-[4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 117641191
1-[4-(Difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid
CID 135382266
1-(4-Cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylic acid
CID 142475916
1-(4-Carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid
CID 162376350

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid (CID 162376491) is 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid is N#Cc1ccnc(N2CCC(F)(C(=O)O)C(F)(F)C2)n1.
What is the InChIKey of 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid?
The InChIKey is LLSGTPSWALRFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c12-10(8(19)20)2-4-18(6-11(10,13)14)9-16-3-1-7(5-15)17-9/h1,3H,2,4,6H2,(H,19,20).
What are the key properties of 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid?
1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid has a molecular weight of 286.21 g/mol, XLogP of 0.99, 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)-3,3,4-trifluoropiperidine-4-carboxylic acid is sourced from PubChem (CID 162376491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).