(3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylic acid

C13H17F3N4O3 — CID 66582352

IUPAC(3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1ncc(C(C)(O)C(F)(F)F)cn1
InChIInChI=1S/C13H17F3N4O3/c1-8-7-19(11(21)22)3-4-20(8)10-17-5-9(6-18-10)12(2,23)13(14,15)16/h5-6,8,23H,3-4,7H2,1-2H3,(H,21,22)/t8-,12?/m0/s1
InChIKeyUHKUPXOOUGUWNN-KBPLZSHQSA-N
MW334.30 g/mol
LogP1.43
Rot. Bonds2

About (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylic acid

(3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 66582352) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylic acid
PubChem CID66582352
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Name(3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1ncc(C(C)(O)C(F)(F)F)cn1
InChIInChI=1S/C13H17F3N4O3/c1-8-7-19(11(21)22)3-4-20(8)10-17-5-9(6-18-10)12(2,23)13(14,15)16/h5-6,8,23H,3-4,7H2,1-2H3,(H,21,22)/t8-,12?/m0/s1
InChIKeyUHKUPXOOUGUWNN-KBPLZSHQSA-N
XLogP1.43
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 66582352) is (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1c1ncc(C(C)(O)C(F)(F)F)cn1.
What is the InChIKey of (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is UHKUPXOOUGUWNN-KBPLZSHQSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c1-8-7-19(11(21)22)3-4-20(8)10-17-5-9(6-18-10)12(2,23)13(14,15)16/h5-6,8,23H,3-4,7H2,1-2H3,(H,21,22)/t8-,12?/m0/s1.
What are the key properties of (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
(3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 334.30 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66582352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).