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

C12H15F3N4O2 — CID 166694103

IUPAC(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)[C@@H](C)CN1C(=O)O
InChIInChI=1S/C12H15F3N4O2/c1-7-6-19(11(20)21)8(2)5-18(7)10-16-3-9(4-17-10)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)/t7-,8+/m0/s1
InChIKeyLQEBTPVLCYWZAO-JGVFFNPUSA-N
MW304.27 g/mol
LogP2.07
Rot. Bonds1

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

(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 166694103) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
PubChem CID166694103
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)[C@@H](C)CN1C(=O)O
InChIInChI=1S/C12H15F3N4O2/c1-7-6-19(11(20)21)8(2)5-18(7)10-16-3-9(4-17-10)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)/t7-,8+/m0/s1
InChIKeyLQEBTPVLCYWZAO-JGVFFNPUSA-N
XLogP2.07
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 166694103) is (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid is C[C@@H]1CN(c2ncc(C(F)(F)F)cn2)[C@@H](C)CN1C(=O)O.
What is the InChIKey of (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is LQEBTPVLCYWZAO-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-7-6-19(11(20)21)8(2)5-18(7)10-16-3-9(4-17-10)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)/t7-,8+/m0/s1.
What are the key properties of (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
(2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 166694103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).