5-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid

C14H19F3N4O3 — CID 122123243

IUPAC5-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCc2cn(C)nc2C(F)(F)F)C1
InChIInChI=1S/C14H19F3N4O3/c1-8-3-9(12(22)23)7-21(5-8)13(24)18-4-10-6-20(2)19-11(10)14(15,16)17/h6,8-9H,3-5,7H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyHQYSYLUKMWLREH-UHFFFAOYSA-N
MW348.33 g/mol
LogP1.69
Rot. Bonds3

About 5-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122123243) has the molecular formula C14H19F3N4O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is 5-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122123243
Molecular FormulaC14H19F3N4O3
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC Name5-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCc2cn(C)nc2C(F)(F)F)C1
InChIInChI=1S/C14H19F3N4O3/c1-8-3-9(12(22)23)7-21(5-8)13(24)18-4-10-6-20(2)19-11(10)14(15,16)17/h6,8-9H,3-5,7H2,1-2H3,(H,18,24)(H,22,23)
InChIKeyHQYSYLUKMWLREH-UHFFFAOYSA-N
XLogP1.69
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid (CID 122123243) is 5-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NCc2cn(C)nc2C(F)(F)F)C1.
What is the InChIKey of 5-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is HQYSYLUKMWLREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O3/c1-8-3-9(12(22)23)7-21(5-8)13(24)18-4-10-6-20(2)19-11(10)14(15,16)17/h6,8-9H,3-5,7H2,1-2H3,(H,18,24)(H,22,23).
What are the key properties of 5-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 348.33 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122123243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).