(2S)-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid

C13H17F3N4O2 — CID 95455758

IUPAC(2S)-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid
SMILESCC(C)c1cc(N2CCN[C@H](C(=O)O)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O2/c1-7(2)8-5-10(19-12(18-8)13(14,15)16)20-4-3-17-9(6-20)11(21)22/h5,7,9,17H,3-4,6H2,1-2H3,(H,21,22)/t9-/m0/s1
InChIKeyXNZGDEOHDJBDHP-VIFPVBQESA-N
MW318.30 g/mol
LogP1.48
Rot. Bonds3

About (2S)-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid

(2S)-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid (PubChem CID 95455758) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is (2S)-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid
PubChem CID95455758
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name(2S)-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid
SMILESCC(C)c1cc(N2CCN[C@H](C(=O)O)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O2/c1-7(2)8-5-10(19-12(18-8)13(14,15)16)20-4-3-17-9(6-20)11(21)22/h5,7,9,17H,3-4,6H2,1-2H3,(H,21,22)/t9-/m0/s1
InChIKeyXNZGDEOHDJBDHP-VIFPVBQESA-N
XLogP1.48
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid (CID 95455758) is (2S)-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid is CC(C)c1cc(N2CCN[C@H](C(=O)O)C2)nc(C(F)(F)F)n1.
What is the InChIKey of (2S)-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid?
The InChIKey is XNZGDEOHDJBDHP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-7(2)8-5-10(19-12(18-8)13(14,15)16)20-4-3-17-9(6-20)11(21)22/h5,7,9,17H,3-4,6H2,1-2H3,(H,21,22)/t9-/m0/s1.
What are the key properties of (2S)-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid?
(2S)-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid has a molecular weight of 318.30 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid is sourced from PubChem (CID 95455758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).