4-methyl-1-[(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)carbamoyl]piperidine-4-carboxylic acid

C14H19F3N4O3 — CID 136555149

IUPAC4-methyl-1-[(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCC(n2cccn2)C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N4O3/c1-13(11(22)23)3-7-20(8-4-13)12(24)18-9-10(14(15,16)17)21-6-2-5-19-21/h2,5-6,10H,3-4,7-9H2,1H3,(H,18,24)(H,22,23)
InChIKeyHUVIYRNXOJYQCD-UHFFFAOYSA-N
MW348.33 g/mol
LogP1.88
Rot. Bonds4

About 4-methyl-1-[(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)carbamoyl]piperidine-4-carboxylic acid

4-methyl-1-[(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 136555149) has the molecular formula C14H19F3N4O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is 4-methyl-1-[(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID136555149
Molecular FormulaC14H19F3N4O3
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC Name4-methyl-1-[(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCC(n2cccn2)C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N4O3/c1-13(11(22)23)3-7-20(8-4-13)12(24)18-9-10(14(15,16)17)21-6-2-5-19-21/h2,5-6,10H,3-4,7-9H2,1H3,(H,18,24)(H,22,23)
InChIKeyHUVIYRNXOJYQCD-UHFFFAOYSA-N
XLogP1.88
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-[(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)carbamoyl]piperidine-4-carboxylic acid (CID 136555149) is 4-methyl-1-[(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)carbamoyl]piperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCC(n2cccn2)C(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-[(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is HUVIYRNXOJYQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O3/c1-13(11(22)23)3-7-20(8-4-13)12(24)18-9-10(14(15,16)17)21-6-2-5-19-21/h2,5-6,10H,3-4,7-9H2,1H3,(H,18,24)(H,22,23).
What are the key properties of 4-methyl-1-[(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)carbamoyl]piperidine-4-carboxylic acid?
4-methyl-1-[(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 348.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(3,3,3-trifluoro-2-pyrazol-1-ylpropyl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 136555149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).