4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-2-carboxylic acid

C13H16F3N3O2 — CID 114427616

IUPAC4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-2-carboxylic acid
SMILESCCC1CCN(c2nccc(C(F)(F)F)n2)C(C(=O)O)C1
InChIInChI=1S/C13H16F3N3O2/c1-2-8-4-6-19(9(7-8)11(20)21)12-17-5-3-10(18-12)13(14,15)16/h3,5,8-9H,2,4,6-7H2,1H3,(H,20,21)
InChIKeySGGGHLAKWQMLFN-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.58
Rot. Bonds3

About 4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-2-carboxylic acid

4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-2-carboxylic acid (PubChem CID 114427616) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-2-carboxylic acid
PubChem CID114427616
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-2-carboxylic acid
SMILESCCC1CCN(c2nccc(C(F)(F)F)n2)C(C(=O)O)C1
InChIInChI=1S/C13H16F3N3O2/c1-2-8-4-6-19(9(7-8)11(20)21)12-17-5-3-10(18-12)13(14,15)16/h3,5,8-9H,2,4,6-7H2,1H3,(H,20,21)
InChIKeySGGGHLAKWQMLFN-UHFFFAOYSA-N
XLogP2.58
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-2-carboxylic acid?
The IUPAC name of 4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-2-carboxylic acid (CID 114427616) is 4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-2-carboxylic acid is CCC1CCN(c2nccc(C(F)(F)F)n2)C(C(=O)O)C1.
What is the InChIKey of 4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-2-carboxylic acid?
The InChIKey is SGGGHLAKWQMLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-2-8-4-6-19(9(7-8)11(20)21)12-17-5-3-10(18-12)13(14,15)16/h3,5,8-9H,2,4,6-7H2,1H3,(H,20,21).
What are the key properties of 4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-2-carboxylic acid?
4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-2-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-2-carboxylic acid is sourced from PubChem (CID 114427616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).