(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid

C12H15F3N4O3 — CID 170155745

IUPAC(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(OC(F)(F)F)cn2)C[C@H](C)N1C(=O)O
InChIInChI=1S/C12H15F3N4O3/c1-7-5-18(6-8(2)19(7)11(20)21)10-16-3-9(4-17-10)22-12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)/t7-,8+
InChIKeyQFRAOWGVJXHNSF-OCAPTIKFSA-N
MW320.27 g/mol
LogP1.95
Rot. Bonds2

About (2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid

(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 170155745) has the molecular formula C12H15F3N4O3 and a molecular weight of 320.27 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid
PubChem CID170155745
Molecular FormulaC12H15F3N4O3
Molecular Weight320.27 g/mol
Exact Mass320.11
IUPAC Name(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(OC(F)(F)F)cn2)C[C@H](C)N1C(=O)O
InChIInChI=1S/C12H15F3N4O3/c1-7-5-18(6-8(2)19(7)11(20)21)10-16-3-9(4-17-10)22-12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)/t7-,8+
InChIKeyQFRAOWGVJXHNSF-OCAPTIKFSA-N
XLogP1.95
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of (2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 170155745) is (2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid is C[C@@H]1CN(c2ncc(OC(F)(F)F)cn2)C[C@H](C)N1C(=O)O.
What is the InChIKey of (2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is QFRAOWGVJXHNSF-OCAPTIKFSA-N. The full InChI is InChI=1S/C12H15F3N4O3/c1-7-5-18(6-8(2)19(7)11(20)21)10-16-3-9(4-17-10)22-12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)/t7-,8+.
What are the key properties of (2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid?
(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 320.27 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 170155745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).