1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid

C11H12F3N3O3 — CID 136741440

IUPAC1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)7-5-8(18)16-10(15-7)17-4-2-1-3-6(17)9(19)20/h5-6H,1-4H2,(H,19,20)(H,15,16,18)
InChIKeyXHSMLADOPOESNU-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.23
Rot. Bonds2

About 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid

1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid (PubChem CID 136741440) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid
PubChem CID136741440
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)7-5-8(18)16-10(15-7)17-4-2-1-3-6(17)9(19)20/h5-6H,1-4H2,(H,19,20)(H,15,16,18)
InChIKeyXHSMLADOPOESNU-UHFFFAOYSA-N
XLogP1.23
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-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

(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 166155818
(2R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
CID 26872050
(2R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
CID 122051698
(2R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 120965085
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135674880
1-(5,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidine-2-carboxylic acid
CID 84614239
(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 145433357
(2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 122059652
N-cyclopentyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135561678
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
CID 106748603
(2R)-1-(2-chloro-6-methylpyrimidin-4-yl)piperidine-2-carboxylic acid
CID 95928534
(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid
CID 91440757

Frequently Asked Questions

What is the IUPAC name of 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid (CID 136741440) is 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1c1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid?
The InChIKey is XHSMLADOPOESNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c12-11(13,14)7-5-8(18)16-10(15-7)17-4-2-1-3-6(17)9(19)20/h5-6H,1-4H2,(H,19,20)(H,15,16,18).
What are the key properties of 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid?
1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-2-carboxylic acid is sourced from PubChem (CID 136741440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).