(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid

C12H15F3N4O2 — CID 174238663

IUPAC(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESCC[C@H]1CN(C(=O)O)CCN1c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C12H15F3N4O2/c1-2-9-7-18(11(20)21)3-4-19(9)10-16-5-8(6-17-10)12(13,14)15/h5-6,9H,2-4,7H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyUFKSPSDUXRJUOA-VIFPVBQESA-N
MW304.27 g/mol
LogP2.07
Rot. Bonds2

About (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid

(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 174238663) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
PubChem CID174238663
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESCC[C@H]1CN(C(=O)O)CCN1c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C12H15F3N4O2/c1-2-9-7-18(11(20)21)3-4-19(9)10-16-5-8(6-17-10)12(13,14)15/h5-6,9H,2-4,7H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyUFKSPSDUXRJUOA-VIFPVBQESA-N
XLogP2.07
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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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Related Compounds

(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid
CID 175475658
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 175531054
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
(3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 170428547
(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 170155617
(2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238746
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 129105303
(3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 170428678
1-[(3R)-4-(5-tert-butylpyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone
CID 167420915
(3S)-3-ethyl-4-(8-methyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)piperazine-1-carboxylic acid
CID 129072652
(3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid
CID 149432438

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 174238663) is (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid is CC[C@H]1CN(C(=O)O)CCN1c1ncc(C(F)(F)F)cn1.
What is the InChIKey of (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is UFKSPSDUXRJUOA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-2-9-7-18(11(20)21)3-4-19(9)10-16-5-8(6-17-10)12(13,14)15/h5-6,9H,2-4,7H2,1H3,(H,20,21)/t9-/m0/s1.
What are the key properties of (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174238663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).